N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C22H26N4O2S — CID 32629503

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

N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 32629503) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
• PubChem CID: 32629503
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
• SMILES: CN(C)[C@@H](CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccsc1
• InChI: InChI=1S/C22H26N4O2S/c1-25(2)19(16-9-11-29-14-16)13-23-21(27)15-7-8-17-18(12-15)24-20-6-4-3-5-10-26(20)22(17)28/h7-9,11-12,14,19H,3-6,10,13H2,1-2H3,(H,23,27)/t19-/m0/s1
• InChIKey: YCUDPMPNNWOAER-IBGZPJMESA-N
• XLogP: 3.22
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?

The IUPAC name of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 32629503) is N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?

The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is CN(C)[C@@H](CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccsc1.

What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?

The InChIKey is YCUDPMPNNWOAER-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-25(2)19(16-9-11-29-14-16)13-23-21(27)15-7-8-17-18(12-15)24-20-6-4-3-5-10-26(20)22(17)28/h7-9,11-12,14,19H,3-6,10,13H2,1-2H3,(H,23,27)/t19-/m0/s1.

What are the key properties of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?

N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 32629503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).