N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C27H22N4O2S — CID 19591070

IUPACN-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C27H22N4O2S/c32-25(18-12-13-21-22(15-18)28-24-11-2-1-5-14-31(24)26(21)33)30-27-29-23(16-34-27)20-10-6-8-17-7-3-4-9-19(17)20/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2,(H,29,30,32)
InChIKeyKCOVCPMKLJXRIB-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.65
Rot. Bonds3

About N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 19591070) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID19591070
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC NameN-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C27H22N4O2S/c32-25(18-12-13-21-22(15-18)28-24-11-2-1-5-14-31(24)26(21)33)30-27-29-23(16-34-27)20-10-6-8-17-7-3-4-9-19(17)20/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2,(H,29,30,32)
InChIKeyKCOVCPMKLJXRIB-UHFFFAOYSA-N
XLogP5.65
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8928103
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
12-oxo-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16605137
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8927685
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
N-(6-ethyl-1,3-benzothiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 8873856
12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 31303437
N-(3-hydroxy-2-pyridinyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 46666743
N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 19591070) is N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is KCOVCPMKLJXRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c32-25(18-12-13-21-22(15-18)28-24-11-2-1-5-14-31(24)26(21)33)30-27-29-23(16-34-27)20-10-6-8-17-7-3-4-9-19(17)20/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2,(H,29,30,32).
What are the key properties of N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 19591070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).