N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C27H35FN4O3S — CID 71133726

About N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 71133726) has the molecular formula C27H35FN4O3S and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 71133726
• Molecular Formula: C27H35FN4O3S
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)c(C)s1)C1CCCCC1
• InChI: InChI=1S/C27H35FN4O3S/c1-16(29-3)25(34)30-23(18-8-5-4-6-9-18)27(35)32-15-7-10-21(32)26-31-22(17(2)36-26)24(33)19-11-13-20(28)14-12-19/h11-14,16,18,21,23,29H,4-10,15H2,1-3H3,(H,30,34)/t16?,21?,23-/m0/s1
• InChIKey: AETOHGDJZALUOX-WWRGRJRASA-N
• XLogP: 4.16
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 71133726) is N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)c(C)s1)C1CCCCC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is AETOHGDJZALUOX-WWRGRJRASA-N. The full InChI is InChI=1S/C27H35FN4O3S/c1-16(29-3)25(34)30-23(18-8-5-4-6-9-18)27(35)32-15-7-10-21(32)26-31-22(17(2)36-26)24(33)19-11-13-20(28)14-12-19/h11-14,16,18,21,23,29H,4-10,15H2,1-3H3,(H,30,34)/t16?,21?,23-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 514.67 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 71133726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).