N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C27H30FN3O3S — CID 3215826

About N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215826) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215826
• Molecular Formula: C27H30FN3O3S
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1
• InChI: InChI=1S/C27H30FN3O3S/c1-5-27(3,4)30-26(34)24(19-13-11-18(2)12-14-19)31(21-9-6-8-20(28)16-21)23(32)17-29-25(33)22-10-7-15-35-22/h6-16,24H,5,17H2,1-4H3,(H,29,33)(H,30,34)
• InChIKey: OHNWNQIGBJLWAF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215826) is N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1.

What is the InChIKey of N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is OHNWNQIGBJLWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-5-27(3,4)30-26(34)24(19-13-11-18(2)12-14-19)31(21-9-6-8-20(28)16-21)23(32)17-29-25(33)22-10-7-15-35-22/h6-16,24H,5,17H2,1-4H3,(H,29,33)(H,30,34).

What are the key properties of N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).