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

C27H28N4O2S — CID 55434188

IUPACN-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCc1nc(-c2ccc(CCNC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)cc2)cs1
InChIInChI=1S/C27H28N4O2S/c1-18-29-24(17-34-18)20-9-7-19(8-10-20)13-14-28-26(32)21-11-12-22-23(16-21)30-25-6-4-2-3-5-15-31(25)27(22)33/h7-12,16-17H,2-6,13-15H2,1H3,(H,28,32)
InChIKeyRNKDNQPKGNJBTG-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.92
Rot. Bonds5

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

N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 55434188) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID55434188
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCc1nc(-c2ccc(CCNC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)cc2)cs1
InChIInChI=1S/C27H28N4O2S/c1-18-29-24(17-34-18)20-9-7-19(8-10-20)13-14-28-26(32)21-11-12-22-23(16-21)30-25-6-4-2-3-5-15-31(25)27(22)33/h7-12,16-17H,2-6,13-15H2,1H3,(H,28,32)
InChIKeyRNKDNQPKGNJBTG-UHFFFAOYSA-N
XLogP4.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
4-chloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16568145
N-[3-(diethylamino)propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550935
N-[3-(4-methylpiperazin-1-yl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 20888925
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568214
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-[(4-acetamidophenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24629937
N-[3-[butyl(ethyl)amino]propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550994

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 55434188) is N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is Cc1nc(-c2ccc(CCNC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)cc2)cs1.
What is the InChIKey of N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is RNKDNQPKGNJBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-18-29-24(17-34-18)20-9-7-19(8-10-20)13-14-28-26(32)21-11-12-22-23(16-21)30-25-6-4-2-3-5-15-31(25)27(22)33/h7-12,16-17H,2-6,13-15H2,1H3,(H,28,32).
What are the key properties of N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 55434188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).