3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C27H31N5O4S — CID 22589557

About 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 22589557) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• PubChem CID: 22589557
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• SMILES: CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccccc3OC)C(=O)N12
• InChI: InChI=1S/C27H31N5O4S/c1-4-17(2)29-24(34)16-37-27-31-20-11-7-6-10-19(20)25-30-21(26(35)32(25)27)13-14-23(33)28-15-18-9-5-8-12-22(18)36-3/h5-12,17,21H,4,13-16H2,1-3H3,(H,28,33)(H,29,34)
• InChIKey: ZLWIBXBVCCFCBO-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The IUPAC name of 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 22589557) is 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide is CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccccc3OC)C(=O)N12.

What is the InChIKey of 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The InChIKey is ZLWIBXBVCCFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-4-17(2)29-24(34)16-37-27-31-20-11-7-6-10-19(20)25-30-21(26(35)32(25)27)13-14-23(33)28-15-18-9-5-8-12-22(18)36-3/h5-12,17,21H,4,13-16H2,1-3H3,(H,28,33)(H,29,34).

What are the key properties of 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 521.64 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 22589557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).