N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide

C27H29FN2O3S — CID 5173317

About N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide

N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 5173317) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide
• PubChem CID: 5173317
• Molecular Formula: C27H29FN2O3S
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.19
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)s2)CC2CC2)cc1
• InChI: InChI=1S/C27H29FN2O3S/c1-19-3-14-25(34-19)17-29(15-21-6-10-23(28)11-7-21)26(31)18-30(16-20-4-5-20)27(32)22-8-12-24(33-2)13-9-22/h3,6-14,20H,4-5,15-18H2,1-2H3
• InChIKey: CKVFUSKRGMUGIS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide?

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide (CID 5173317) is N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide is COc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)s2)CC2CC2)cc1.

What is the InChIKey of N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide?

The InChIKey is CKVFUSKRGMUGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-19-3-14-25(34-19)17-29(15-21-6-10-23(28)11-7-21)26(31)18-30(16-20-4-5-20)27(32)22-8-12-24(33-2)13-9-22/h3,6-14,20H,4-5,15-18H2,1-2H3.

What are the key properties of N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide?

N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 480.61 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 5173317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).