3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one

C29H32N8OS — CID 1159118

IUPAC3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H32N8OS/c1-18-15-19(2)21-17-22(28(38)30-24(21)16-18)26(27-32-33-34-37(27)20-7-3-4-8-20)35-11-13-36(14-12-35)29-31-23-9-5-6-10-25(23)39-29/h5-6,9-10,15-17,20,26H,3-4,7-8,11-14H2,1-2H3,(H,30,38)/t26-/m0/s1
InChIKeyZWGADRQBRLOSER-SANMLTNESA-N
MW540.70 g/mol
LogP4.77
Rot. Bonds5

About 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1159118) has the molecular formula C29H32N8OS and a molecular weight of 540.70 g/mol. Its IUPAC name is 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1159118
Molecular FormulaC29H32N8OS
Molecular Weight540.70 g/mol
Exact Mass540.24
IUPAC Name3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H32N8OS/c1-18-15-19(2)21-17-22(28(38)30-24(21)16-18)26(27-32-33-34-37(27)20-7-3-4-8-20)35-11-13-36(14-12-35)29-31-23-9-5-6-10-25(23)39-29/h5-6,9-10,15-17,20,26H,3-4,7-8,11-14H2,1-2H3,(H,30,38)/t26-/m0/s1
InChIKeyZWGADRQBRLOSER-SANMLTNESA-N
XLogP4.77
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1156848
3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176885
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183072
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183053
3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176887
3-[(S)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149118
2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201753
3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 92764320
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606687
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144795
2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668074
2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668070

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1159118) is 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is ZWGADRQBRLOSER-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N8OS/c1-18-15-19(2)21-17-22(28(38)30-24(21)16-18)26(27-32-33-34-37(27)20-7-3-4-8-20)35-11-13-36(14-12-35)29-31-23-9-5-6-10-25(23)39-29/h5-6,9-10,15-17,20,26H,3-4,7-8,11-14H2,1-2H3,(H,30,38)/t26-/m0/s1.
What are the key properties of 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 540.70 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).