N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

C29H29N3O4S — CID 25316657

About N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 25316657) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 25316657
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C29H29N3O4S/c1-19-8-10-22(11-9-19)27(29(35)30-17-24-6-4-12-36-24)32(23-15-20(2)14-21(3)16-23)26(33)18-31-28(34)25-7-5-13-37-25/h4-16,27H,17-18H2,1-3H3,(H,30,35)(H,31,34)/t27-/m1/s1
• InChIKey: JSAGWMVBOBJUFJ-HHHXNRCGSA-N
• XLogP: 5.09
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 25316657) is N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2cc(C)cc(C)c2)cc1.

What is the InChIKey of N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is JSAGWMVBOBJUFJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-19-8-10-22(11-9-19)27(29(35)30-17-24-6-4-12-36-24)32(23-15-20(2)14-21(3)16-23)26(33)18-31-28(34)25-7-5-13-37-25/h4-16,27H,17-18H2,1-3H3,(H,30,35)(H,31,34)/t27-/m1/s1.

What are the key properties of N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25316657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).