3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

C27H30N8OS — CID 1074265

IUPAC3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12
InChIInChI=1S/C27H30N8OS/c1-17-8-7-9-18-16-19(25(36)29-22(17)18)23(24-30-31-32-35(24)27(2,3)4)33-12-14-34(15-13-33)26-28-20-10-5-6-11-21(20)37-26/h5-11,16,23H,12-15H2,1-4H3,(H,29,36)/t23-/m1/s1
InChIKeyNVHQWYIRKKRBJD-HSZRJFAPSA-N
MW514.66 g/mol
LogP4.10
Rot. Bonds4

About 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1074265) has the molecular formula C27H30N8OS and a molecular weight of 514.66 g/mol. Its IUPAC name is 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
PubChem CID1074265
Molecular FormulaC27H30N8OS
Molecular Weight514.66 g/mol
Exact Mass514.23
IUPAC Name3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12
InChIInChI=1S/C27H30N8OS/c1-17-8-7-9-18-16-19(25(36)29-22(17)18)23(24-30-31-32-35(24)27(2,3)4)33-12-14-34(15-13-33)26-28-20-10-5-6-11-21(20)37-26/h5-11,16,23H,12-15H2,1-4H3,(H,29,36)/t23-/m1/s1
InChIKeyNVHQWYIRKKRBJD-HSZRJFAPSA-N
XLogP4.10
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1074286
3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3182764
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3150138
2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1444140
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074359
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074291
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158517
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150258
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
8-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-morpholin-4-ylmethyl]-1H-quinolin-2-one
CID 3182863

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 1074265) is 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12.
What is the InChIKey of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is NVHQWYIRKKRBJD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N8OS/c1-17-8-7-9-18-16-19(25(36)29-22(17)18)23(24-30-31-32-35(24)27(2,3)4)33-12-14-34(15-13-33)26-28-20-10-5-6-11-21(20)37-26/h5-11,16,23H,12-15H2,1-4H3,(H,29,36)/t23-/m1/s1.
What are the key properties of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 514.66 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1074265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).