N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

C23H22N4O2S — CID 8927685

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCc1cccc2sc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)nc12
InChIInChI=1S/C23H22N4O2S/c1-14-7-6-8-18-20(14)25-23(30-18)26-21(28)15-10-11-16-17(13-15)24-19-9-4-2-3-5-12-27(19)22(16)29/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,25,26,28)
InChIKeyCYRRUGGKLMLBGS-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.68
Rot. Bonds2

About N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 8927685) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID8927685
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCc1cccc2sc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)nc12
InChIInChI=1S/C23H22N4O2S/c1-14-7-6-8-18-20(14)25-23(30-18)26-21(28)15-10-11-16-17(13-15)24-19-9-4-2-3-5-12-27(19)22(16)29/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,25,26,28)
InChIKeyCYRRUGGKLMLBGS-UHFFFAOYSA-N
XLogP4.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.68
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
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-(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-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-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
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
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)quinoxaline-6-carboxamide
CID 8840391
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 167778378
N-(2-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 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) is N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is Cc1cccc2sc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is CYRRUGGKLMLBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14-7-6-8-18-20(14)25-23(30-18)26-21(28)15-10-11-16-17(13-15)24-19-9-4-2-3-5-12-27(19)22(16)29/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,25,26,28).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 8927685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).