3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

C26H28FN5O3S — CID 156610838

About 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 156610838) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 156610838
• Molecular Formula: C26H28FN5O3S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(=O)C(CCC(=O)NCc3ccc(F)cc3)N12
• InChI: InChI=1S/C26H28FN5O3S/c1-3-16(2)29-23(34)15-36-26-30-20-7-5-4-6-19(20)24-31-25(35)21(32(24)26)12-13-22(33)28-14-17-8-10-18(27)11-9-17/h4-11,16,21H,3,12-15H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: ZFHUHBRDHLTYNT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 156610838) is 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(=O)C(CCC(=O)NCc3ccc(F)cc3)N12.

What is the InChIKey of 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The InChIKey is ZFHUHBRDHLTYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-3-16(2)29-23(34)15-36-26-30-20-7-5-4-6-19(20)24-31-25(35)21(32(24)26)12-13-22(33)28-14-17-8-10-18(27)11-9-17/h4-11,16,21H,3,12-15H2,1-2H3,(H,28,33)(H,29,34).

What are the key properties of 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?

3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 509.61 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 156610838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).