3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one

C112H107N15O11S5 — CID 158103529

IUPAC3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one
SMILESCc1nc2cc(-c3cc4ccc(N5CCNCC5)cc4c(=O)o3)ccc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C(C)C)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C6COC6)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCNCC5)cc4c(=O)o3)cc2s1
InChIInChI=1S/C24H23N3O3S.C24H25N3O2S.C22H21N3O2S.2C21H19N3O2S/c1-15-25-21-5-3-17(11-23(21)31-15)22-10-16-2-4-18(12-20(16)24(28)30-22)26-6-8-27(9-7-26)19-13-29-14-19;1-15(2)26-8-10-27(11-9-26)19-6-4-17-12-22(29-24(28)20(17)14-19)18-5-7-21-23(13-18)30-16(3)25-21;1-14-23-19-6-4-16(12-21(19)28-14)20-11-15-3-5-17(13-18(15)22(26)27-20)25-9-7-24(2)8-10-25;1-13-23-18-10-15(3-5-20(18)27-13)19-11-14-2-4-16(12-17(14)21(25)26-19)24-8-6-22-7-9-24;1-13-23-18-5-3-15(11-20(18)27-13)19-10-14-2-4-16(12-17(14)21(25)26-19)24-8-6-22-7-9-24/h2-5,10-12,19H,6-9,13-14H2,1H3;4-7,12-15H,8-11H2,1-3H3;3-6,11-13H,7-10H2,1-2H3;2*2-5,10-12,22H,6-9H2,1H3
InChIKeyFPOFOHCRYVLFOW-UHFFFAOYSA-N
MW1999.52 g/mol
LogP20.51
Rot. Bonds12

About 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one

3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one (PubChem CID 158103529) has the molecular formula C112H107N15O11S5 and a molecular weight of 1999.52 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one
PubChem CID158103529
Molecular FormulaC112H107N15O11S5
Molecular Weight1999.52 g/mol
Exact Mass1997.69
IUPAC Name3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one
SMILESCc1nc2cc(-c3cc4ccc(N5CCNCC5)cc4c(=O)o3)ccc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C(C)C)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C6COC6)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCNCC5)cc4c(=O)o3)cc2s1
InChIInChI=1S/C24H23N3O3S.C24H25N3O2S.C22H21N3O2S.2C21H19N3O2S/c1-15-25-21-5-3-17(11-23(21)31-15)22-10-16-2-4-18(12-20(16)24(28)30-22)26-6-8-27(9-7-26)19-13-29-14-19;1-15(2)26-8-10-27(11-9-26)19-6-4-17-12-22(29-24(28)20(17)14-19)18-5-7-21-23(13-18)30-16(3)25-21;1-14-23-19-6-4-16(12-21(19)28-14)20-11-15-3-5-17(13-18(15)22(26)27-20)25-9-7-24(2)8-10-25;1-13-23-18-10-15(3-5-20(18)27-13)19-11-14-2-4-16(12-17(14)21(25)26-19)24-8-6-22-7-9-24;1-13-23-18-5-3-15(11-20(18)27-13)19-10-14-2-4-16(12-17(14)21(25)26-19)24-8-6-22-7-9-24/h2-5,10-12,19H,6-9,13-14H2,1H3;4-7,12-15H,8-11H2,1-3H3;3-6,11-13H,7-10H2,1-2H3;2*2-5,10-12,22H,6-9H2,1H3
InChIKeyFPOFOHCRYVLFOW-UHFFFAOYSA-N
XLogP20.51
TPSA274.71 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds12
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001999.52
LogP ≤ 520.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Analyze 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one
CID 123584189
2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-piperidin-1-ylpiperidin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 161278144
7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)isochromen-1-one
CID 71679454
(4R)-4-[(1R)-1-[[5-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(5-piperazin-1-yl-2-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 159681481
6-(4-methylpiperazin-1-yl)-2-propan-2-yl-1,3-benzothiazole;5-(4-methylpiperazin-1-yl)-2-propan-2-yl-1,3-benzoxazole;6-(1-methylpiperidin-4-yl)-2-propan-2-yl-1,3-benzothiazole;5-(1-methylpiperidin-4-yl)-2-propan-2-yl-1,3-benzoxazole;6-(1-methylpiperidin-4-yl)-2-propan-2-yl-1,3-benzoxazole;6-piperazin-1-yl-2-propan-2-yl-1,3-benzothiazole;5-piperazin-1-yl-2-propan-2-yl-1,3-benzoxazole;6-piperidin-4-yl-2-propan-2-yl-1,3-benzothiazole;5-piperidin-4-yl-2-propan-2-yl-1,3-benzoxazole;6-piperidin-4-yl-2-propan-2-yl-1,3-benzoxazole
CID 167696722
3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one
CID 163801306
3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376630
4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
CID 171566113
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396509
N-(4-methylpiperazin-1-yl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 140543119
2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[(5-piperazin-1-yl-2-pyridinyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one
CID 159307931

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one?
The IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one (CID 158103529) is 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one.
What is the SMILES notation for 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one?
The canonical SMILES for 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one is Cc1nc2cc(-c3cc4ccc(N5CCNCC5)cc4c(=O)o3)ccc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C(C)C)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCN(C6COC6)CC5)cc4c(=O)o3)cc2s1.Cc1nc2ccc(-c3cc4ccc(N5CCNCC5)cc4c(=O)o3)cc2s1.
What is the InChIKey of 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one?
The InChIKey is FPOFOHCRYVLFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S.C24H25N3O2S.C22H21N3O2S.2C21H19N3O2S/c1-15-25-21-5-3-17(11-23(21)31-15)22-10-16-2-4-18(12-20(16)24(28)30-22)26-6-8-27(9-7-26)19-13-29-14-19;1-15(2)26-8-10-27(11-9-26)19-6-4-17-12-22(29-24(28)20(17)14-19)18-5-7-21-23(13-18)30-16(3)25-21;1-14-23-19-6-4-16(12-21(19)28-14)20-11-15-3-5-17(13-18(15)22(26)27-20)25-9-7-24(2)8-10-25;1-13-23-18-10-15(3-5-20(18)27-13)19-11-14-2-4-16(12-17(14)21(25)26-19)24-8-6-22-7-9-24;1-13-23-18-5-3-15(11-20(18)27-13)19-10-14-2-4-16(12-17(14)21(25)26-19)24-8-6-22-7-9-24/h2-5,10-12,19H,6-9,13-14H2,1H3;4-7,12-15H,8-11H2,1-3H3;3-6,11-13H,7-10H2,1-2H3;2*2-5,10-12,22H,6-9H2,1H3.
What are the key properties of 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one?
3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one has a molecular weight of 1999.52 g/mol, XLogP of 20.51, 12 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one is sourced from PubChem (CID 158103529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).