ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate

C22H29ClF2N6O5S — CID 86648839

About ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate

ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate (PubChem CID 86648839) has the molecular formula C22H29ClF2N6O5S and a molecular weight of 563.03 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 86648839
• Molecular Formula: C22H29ClF2N6O5S
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.16
• IUPAC Name: ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](OCC)C2)nc1C(=O)NCC(F)F
• InChI: InChI=1S/C22H29ClF2N6O5S/c1-4-11-17(23)30-18(27-11)20(33)28-12-7-8-31(10-13(12)35-5-2)22-29-15(19(32)26-9-14(24)25)16(37-22)21(34)36-6-3/h12-14H,4-10H2,1-3H3,(H,26,32)(H,27,30)(H,28,33)/t12-,13+/m0/s1
• InChIKey: FTHPLPDLIIGUQR-QWHCGFSZSA-N
• XLogP: 2.67
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate (CID 86648839) is ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](OCC)C2)nc1C(=O)NCC(F)F.

What is the InChIKey of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate?

The InChIKey is FTHPLPDLIIGUQR-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H29ClF2N6O5S/c1-4-11-17(23)30-18(27-11)20(33)28-12-7-8-31(10-13(12)35-5-2)22-29-15(19(32)26-9-14(24)25)16(37-22)21(34)36-6-3/h12-14H,4-10H2,1-3H3,(H,26,32)(H,27,30)(H,28,33)/t12-,13+/m0/s1.

What are the key properties of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate?

ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate has a molecular weight of 563.03 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86648839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).