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

C17H16N4O2S — CID 2527817

IUPAC12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C17H16N4O2S/c22-15(20-17-18-7-9-24-17)11-5-6-12-13(10-11)19-14-4-2-1-3-8-21(14)16(12)23/h5-7,9-10H,1-4,8H2,(H,18,20,22)
InChIKeyGPMNJQCSNSASOA-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.83
Rot. Bonds2

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

12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2527817) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2527817
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C17H16N4O2S/c22-15(20-17-18-7-9-24-17)11-5-6-12-13(10-11)19-14-4-2-1-3-8-21(14)16(12)23/h5-7,9-10H,1-4,8H2,(H,18,20,22)
InChIKeyGPMNJQCSNSASOA-UHFFFAOYSA-N
XLogP2.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-(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-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2527817) is 12-oxo-N-(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-(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-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1nccs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is GPMNJQCSNSASOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-15(20-17-18-7-9-24-17)11-5-6-12-13(10-11)19-14-4-2-1-3-8-21(14)16(12)23/h5-7,9-10H,1-4,8H2,(H,18,20,22).
What are the key properties of 12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-(1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 2527817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).