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

C27H35FN4O3S — CID 153380081

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

(2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide (PubChem CID 153380081) has the molecular formula C27H35FN4O3S and a molecular weight of 514.67 g/mol. Its IUPAC name is (2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide
• PubChem CID: 153380081
• Molecular Formula: C27H35FN4O3S
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.24
• IUPAC Name: (2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide
• SMILES: C[C@@H](C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1)N(C)C
• InChI: InChI=1S/C27H35FN4O3S/c1-17(31(2)3)25(34)30-23(18-8-5-4-6-9-18)27(35)32-15-7-10-22(32)26-29-21(16-36-26)24(33)19-11-13-20(28)14-12-19/h11-14,16-18,22-23H,4-10,15H2,1-3H3,(H,30,34)/t17-,22?,23?/m0/s1
• InChIKey: BYBBJCVVKKXTSD-YTZBPGPESA-N
• XLogP: 4.19
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• 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	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide (CID 153380081) is (2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide.

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

The canonical SMILES for (2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide is C[C@@H](C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1)N(C)C.

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

The InChIKey is BYBBJCVVKKXTSD-YTZBPGPESA-N. The full InChI is InChI=1S/C27H35FN4O3S/c1-17(31(2)3)25(34)30-23(18-8-5-4-6-9-18)27(35)32-15-7-10-22(32)26-29-21(16-36-26)24(33)19-11-13-20(28)14-12-19/h11-14,16-18,22-23H,4-10,15H2,1-3H3,(H,30,34)/t17-,22?,23?/m0/s1.

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

(2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide has a molecular weight of 514.67 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide is sourced from PubChem (CID 153380081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).