3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one

C108H100N14O15S — CID 160737925

IUPAC3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc5ccccc5o4)c(=O)oc3c2)C[C@H](C)N1.C[C@@H]1CN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C[C@H](C)N1.Cc1cccc2oc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)nc12.Cc1cccc2oc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc12.O=c1oc2cc(OC3CCNCC3)ccc2cc1-c1nc2ccccc2o1
InChIInChI=1S/2C22H21N3O3.C22H21N3O2S.C21H19N3O3.C21H18N2O4/c1-14-4-3-5-18-20(14)23-21(27-18)17-12-15-6-7-16(13-19(15)28-22(17)26)25-10-8-24(2)9-11-25;1-13-11-25(12-14(2)23-13)16-8-7-15-9-17(22(26)28-20(15)10-16)21-24-18-5-3-4-6-19(18)27-21;1-13-11-25(12-14(2)23-13)16-8-7-15-9-17(22(26)27-19(15)10-16)21-24-18-5-3-4-6-20(18)28-21;1-13-3-2-4-17-19(13)23-20(26-17)16-11-14-5-6-15(12-18(14)27-21(16)25)24-9-7-22-8-10-24;24-21-16(20-23-17-3-1-2-4-18(17)26-20)11-13-5-6-15(12-19(13)27-21)25-14-7-9-22-10-8-14/h3-7,12-13H,8-11H2,1-2H3;2*3-10,13-14,23H,11-12H2,1-2H3;2-6,11-12,22H,7-10H2,1H3;1-6,11-12,14,22H,7-10H2/t;2*13-,14+;;
InChIKeyRVERJRUXNSEYTE-IRSRFROSSA-N
MW1866.14 g/mol
LogP18.76
Rot. Bonds11

About 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 160737925) has the molecular formula C108H100N14O15S and a molecular weight of 1866.14 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
PubChem CID160737925
Molecular FormulaC108H100N14O15S
Molecular Weight1866.14 g/mol
Exact Mass1864.72
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc5ccccc5o4)c(=O)oc3c2)C[C@H](C)N1.C[C@@H]1CN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C[C@H](C)N1.Cc1cccc2oc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)nc12.Cc1cccc2oc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc12.O=c1oc2cc(OC3CCNCC3)ccc2cc1-c1nc2ccccc2o1
InChIInChI=1S/2C22H21N3O3.C22H21N3O2S.C21H19N3O3.C21H18N2O4/c1-14-4-3-5-18-20(14)23-21(27-18)17-12-15-6-7-16(13-19(15)28-22(17)26)25-10-8-24(2)9-11-25;1-13-11-25(12-14(2)23-13)16-8-7-15-9-17(22(26)28-20(15)10-16)21-24-18-5-3-4-6-19(18)27-21;1-13-11-25(12-14(2)23-13)16-8-7-15-9-17(22(26)27-19(15)10-16)21-24-18-5-3-4-6-20(18)28-21;1-13-3-2-4-17-19(13)23-20(26-17)16-11-14-5-6-15(12-18(14)27-21(16)25)24-9-7-22-8-10-24;24-21-16(20-23-17-3-1-2-4-18(17)26-20)11-13-5-6-15(12-19(13)27-21)25-14-7-9-22-10-8-14/h3-7,12-13H,8-11H2,1-2H3;2*3-10,13-14,23H,11-12H2,1-2H3;2-6,11-12,22H,7-10H2,1H3;1-6,11-12,14,22H,7-10H2/t;2*13-,14+;;
InChIKeyRVERJRUXNSEYTE-IRSRFROSSA-N
XLogP18.76
TPSA341.61 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds11
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001866.14
LogP ≤ 518.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
CID 71622682
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one
CID 78137032
4-[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]oxypiperidine-1-carboxylic acid
CID 118037871
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one
CID 159059296
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;3-(3-fluorophenyl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperazin-1-yl-3-pyridin-4-ylchromen-2-one
CID 160999462
3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622539
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 71621549
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one
CID 70690682
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one (CID 160737925) is 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one is C[C@@H]1CN(c2ccc3cc(-c4nc5ccccc5o4)c(=O)oc3c2)C[C@H](C)N1.C[C@@H]1CN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C[C@H](C)N1.Cc1cccc2oc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)nc12.Cc1cccc2oc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc12.O=c1oc2cc(OC3CCNCC3)ccc2cc1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The InChIKey is RVERJRUXNSEYTE-IRSRFROSSA-N. The full InChI is InChI=1S/2C22H21N3O3.C22H21N3O2S.C21H19N3O3.C21H18N2O4/c1-14-4-3-5-18-20(14)23-21(27-18)17-12-15-6-7-16(13-19(15)28-22(17)26)25-10-8-24(2)9-11-25;1-13-11-25(12-14(2)23-13)16-8-7-15-9-17(22(26)28-20(15)10-16)21-24-18-5-3-4-6-19(18)27-21;1-13-11-25(12-14(2)23-13)16-8-7-15-9-17(22(26)27-19(15)10-16)21-24-18-5-3-4-6-20(18)28-21;1-13-3-2-4-17-19(13)23-20(26-17)16-11-14-5-6-15(12-18(14)27-21(16)25)24-9-7-22-8-10-24;24-21-16(20-23-17-3-1-2-4-18(17)26-20)11-13-5-6-15(12-19(13)27-21)25-14-7-9-22-10-8-14/h3-7,12-13H,8-11H2,1-2H3;2*3-10,13-14,23H,11-12H2,1-2H3;2-6,11-12,22H,7-10H2,1H3;1-6,11-12,14,22H,7-10H2/t;2*13-,14+;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 1866.14 g/mol, XLogP of 18.76, 11 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 160737925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).