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

C22H22N6O2S — CID 25368730

IUPACN-[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
SMILESCc1nc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc1-c1nccn1C
InChIInChI=1S/C22H22N6O2S/c1-13-18(19-23-9-11-27(19)2)31-22(24-13)26-20(29)14-7-8-15-16(12-14)25-17-6-4-3-5-10-28(17)21(15)30/h7-9,11-12H,3-6,10H2,1-2H3,(H,24,26,29)
InChIKeyGHZXWKIRNTWMOX-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.54
Rot. Bonds3

About 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

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 (PubChem CID 25368730) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID25368730
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[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
SMILESCc1nc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc1-c1nccn1C
InChIInChI=1S/C22H22N6O2S/c1-13-18(19-23-9-11-27(19)2)31-22(24-13)26-20(29)14-7-8-15-16(12-14)25-17-6-4-3-5-10-28(17)21(15)30/h7-9,11-12H,3-6,10H2,1-2H3,(H,24,26,29)
InChIKeyGHZXWKIRNTWMOX-UHFFFAOYSA-N
XLogP3.54
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 30184520
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
N-(3-hydroxy-2-pyridinyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 46666743
N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109
N-(2-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455113
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc1-c1nccn1C.
What is the InChIKey of 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?
The InChIKey is GHZXWKIRNTWMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-13-18(19-23-9-11-27(19)2)31-22(24-13)26-20(29)14-7-8-15-16(12-14)25-17-6-4-3-5-10-28(17)21(15)30/h7-9,11-12H,3-6,10H2,1-2H3,(H,24,26,29).
What are the key properties of 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?
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 has a molecular weight of 434.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25368730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).