ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate

C29H38Cl2N8O5S — CID 59402492

About ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 59402492) has the molecular formula C29H38Cl2N8O5S and a molecular weight of 681.65 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 59402492
• Molecular Formula: C29H38Cl2N8O5S
• Molecular Weight: 681.65 g/mol
• Exact Mass: 680.21
• IUPAC Name: ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OCC)C2)nc1-c1cnc(N2CCN(CCO)CC2)cn1
• InChI: InChI=1S/C29H38Cl2N8O5S/c1-4-43-20-16-39(7-6-18(20)35-27(41)25-23(31)22(30)17(3)34-25)29-36-24(26(45-29)28(42)44-5-2)19-14-33-21(15-32-19)38-10-8-37(9-11-38)12-13-40/h14-15,18,20,34,40H,4-13,16H2,1-3H3,(H,35,41)/t18-,20+/m1/s1
• InChIKey: WDZBSFXJCQGCOF-QUCCMNQESA-N
• XLogP: 3.25
• TPSA: 149.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.65
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate (CID 59402492) is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OCC)C2)nc1-c1cnc(N2CCN(CCO)CC2)cn1.

What is the InChIKey of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is WDZBSFXJCQGCOF-QUCCMNQESA-N. The full InChI is InChI=1S/C29H38Cl2N8O5S/c1-4-43-20-16-39(7-6-18(20)35-27(41)25-23(31)22(30)17(3)34-25)29-36-24(26(45-29)28(42)44-5-2)19-14-33-21(15-32-19)38-10-8-37(9-11-38)12-13-40/h14-15,18,20,34,40H,4-13,16H2,1-3H3,(H,35,41)/t18-,20+/m1/s1.

What are the key properties of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 681.65 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59402492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).