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

C22H24N4O2S — CID 16605137

IUPAC12-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
SMILESO=C(Nc1nc2c(s1)CCCCC2)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C22H24N4O2S/c27-20(25-22-24-16-7-3-1-4-8-18(16)29-22)14-10-11-15-17(13-14)23-19-9-5-2-6-12-26(19)21(15)28/h10-11,13H,1-9,12H2,(H,24,25,27)
InChIKeyOWWQRHLSIBWNSG-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.10
Rot. Bonds2

About 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

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 (PubChem CID 16605137) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID16605137
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name12-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
SMILESO=C(Nc1nc2c(s1)CCCCC2)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C22H24N4O2S/c27-20(25-22-24-16-7-3-1-4-8-18(16)29-22)14-10-11-15-17(13-14)23-19-9-5-2-6-12-26(19)21(15)28/h10-11,13H,1-9,12H2,(H,24,25,27)
InChIKeyOWWQRHLSIBWNSG-UHFFFAOYSA-N
XLogP4.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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-(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-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 25368730
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455113
N-(2,5-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 19590900
12-oxo-N-[4-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7961971
N-(3-hydroxy-2-pyridinyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 46666743
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1nc2c(s1)CCCCC2)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 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?
The InChIKey is OWWQRHLSIBWNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-20(25-22-24-16-7-3-1-4-8-18(16)29-22)14-10-11-15-17(13-14)23-19-9-5-2-6-12-26(19)21(15)28/h10-11,13H,1-9,12H2,(H,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 408.53 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16605137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).