ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

C23H24Cl3N5O4S — CID 58075080

About ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 58075080) has the molecular formula C23H24Cl3N5O4S and a molecular weight of 572.90 g/mol. Its IUPAC name is ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 58075080
• Molecular Formula: C23H24Cl3N5O4S
• Molecular Weight: 572.90 g/mol
• Exact Mass: 571.06
• IUPAC Name: ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2CC[C@H](CC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](OC)C2)nc1-c1cnc(Cl)cn1
• InChI: InChI=1S/C23H24Cl3N5O4S/c1-4-35-22(33)21-19(13-8-28-16(24)9-27-13)30-23(36-21)31-6-5-12(15(10-31)34-3)7-14(32)20-18(26)17(25)11(2)29-20/h8-9,12,15,29H,4-7,10H2,1-3H3/t12-,15-/m1/s1
• InChIKey: WBHZTIHRRAVWGS-IUODEOHRSA-N
• XLogP: 5.49
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.90
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 58075080) is ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@H](CC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](OC)C2)nc1-c1cnc(Cl)cn1.

What is the InChIKey of ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is WBHZTIHRRAVWGS-IUODEOHRSA-N. The full InChI is InChI=1S/C23H24Cl3N5O4S/c1-4-35-22(33)21-19(13-8-28-16(24)9-27-13)30-23(36-21)31-6-5-12(15(10-31)34-3)7-14(32)20-18(26)17(25)11(2)29-20/h8-9,12,15,29H,4-7,10H2,1-3H3/t12-,15-/m1/s1.

What are the key properties of ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?

ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 572.90 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58075080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).