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

C23H20N4O2S — CID 2344311

IUPAC12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H20N4O2S/c28-21(26-23-25-19(14-30-23)15-7-3-1-4-8-15)16-10-11-17-18(13-16)24-20-9-5-2-6-12-27(20)22(17)29/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,25,26,28)
InChIKeyCHAKNUAHQDBPFY-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.50
Rot. Bonds3

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

12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2344311) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2344311
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H20N4O2S/c28-21(26-23-25-19(14-30-23)15-7-3-1-4-8-15)16-10-11-17-18(13-16)24-20-9-5-2-6-12-27(20)22(17)29/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,25,26,28)
InChIKeyCHAKNUAHQDBPFY-UHFFFAOYSA-N
XLogP4.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-(4-phenyl-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-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2344311) is 12-oxo-N-(4-phenyl-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-(4-phenyl-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-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is CHAKNUAHQDBPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-21(26-23-25-19(14-30-23)15-7-3-1-4-8-15)16-10-11-17-18(13-16)24-20-9-5-2-6-12-27(20)22(17)29/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,25,26,28).
What are the key properties of 12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 2344311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).