N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C24H29FN6O3S — CID 138545177

About N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 138545177) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 138545177
• Molecular Formula: C24H29FN6O3S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1ncc(C(=O)NC(CC(=O)N2CCCCC2C)C(=O)N[C@@H](C)c2nc3c(F)cccc3[nH]2)s1
• InChI: InChI=1S/C24H29FN6O3S/c1-13-7-4-5-10-31(13)20(32)11-18(29-24(34)19-12-26-15(3)35-19)23(33)27-14(2)22-28-17-9-6-8-16(25)21(17)30-22/h6,8-9,12-14,18H,4-5,7,10-11H2,1-3H3,(H,27,33)(H,28,30)(H,29,34)/t13?,14-,18?/m0/s1
• InChIKey: CUGYXFAQZQPNLL-FVRSWCFKSA-N
• XLogP: 3.23
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 138545177) is N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)NC(CC(=O)N2CCCCC2C)C(=O)N[C@@H](C)c2nc3c(F)cccc3[nH]2)s1.

What is the InChIKey of N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is CUGYXFAQZQPNLL-FVRSWCFKSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-13-7-4-5-10-31(13)20(32)11-18(29-24(34)19-12-26-15(3)35-19)23(33)27-14(2)22-28-17-9-6-8-16(25)21(17)30-22/h6,8-9,12-14,18H,4-5,7,10-11H2,1-3H3,(H,27,33)(H,28,30)(H,29,34)/t13?,14-,18?/m0/s1.

What are the key properties of N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138545177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).