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

C24H22N4O2S — CID 2529822

IUPACN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)n2)cc1
InChIInChI=1S/C24H22N4O2S/c1-15-6-8-16(9-7-15)20-14-31-24(26-20)27-22(29)17-10-11-18-19(13-17)25-21-5-3-2-4-12-28(21)23(18)30/h6-11,13-14H,2-5,12H2,1H3,(H,26,27,29)
InChIKeyAXGVOYOTSMSGIX-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.81
Rot. Bonds3

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

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2529822) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2529822
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)n2)cc1
InChIInChI=1S/C24H22N4O2S/c1-15-6-8-16(9-7-15)20-14-31-24(26-20)27-22(29)17-10-11-18-19(13-17)25-21-5-3-2-4-12-28(21)23(18)30/h6-11,13-14H,2-5,12H2,1H3,(H,26,27,29)
InChIKeyAXGVOYOTSMSGIX-UHFFFAOYSA-N
XLogP4.81
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2529822) is N-[4-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is Cc1ccc(-c2csc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)n2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is AXGVOYOTSMSGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-15-6-8-16(9-7-15)20-14-31-24(26-20)27-22(29)17-10-11-18-19(13-17)25-21-5-3-2-4-12-28(21)23(18)30/h6-11,13-14H,2-5,12H2,1H3,(H,26,27,29).
What are the key properties of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-[4-(4-methylphenyl)-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 430.53 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-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 2529822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).