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

C32H44Cl2N8O4S — CID 59402583

IUPACethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-(4-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OCC)C2)nc1-c1cnc(N2CCN(C(CC)CC)CC2)cn1
InChIInChI=1S/C32H44Cl2N8O4S/c1-6-20(7-2)40-12-14-41(15-13-40)24-17-35-22(16-36-24)27-29(31(44)46-9-4)47-32(39-27)42-11-10-21(23(18-42)45-8-3)38-30(43)28-26(34)25(33)19(5)37-28/h16-17,20-21,23,37H,6-15,18H2,1-5H3,(H,38,43)/t21-,23+/m1/s1
InChIKeyIMOINVFXLQBWQT-GGAORHGYSA-N
MW707.73 g/mol
LogP5.44
Rot. Bonds12

About ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-(4-pentan-3-ylpiperazin-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-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 59402583) has the molecular formula C32H44Cl2N8O4S and a molecular weight of 707.73 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-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-(4-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID59402583
Molecular FormulaC32H44Cl2N8O4S
Molecular Weight707.73 g/mol
Exact Mass706.26
IUPAC Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-(4-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OCC)C2)nc1-c1cnc(N2CCN(C(CC)CC)CC2)cn1
InChIInChI=1S/C32H44Cl2N8O4S/c1-6-20(7-2)40-12-14-41(15-13-40)24-17-35-22(16-36-24)27-29(31(44)46-9-4)47-32(39-27)42-11-10-21(23(18-42)45-8-3)38-30(43)28-26(34)25(33)19(5)37-28/h16-17,20-21,23,37H,6-15,18H2,1-5H3,(H,38,43)/t21-,23+/m1/s1
InChIKeyIMOINVFXLQBWQT-GGAORHGYSA-N
XLogP5.44
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.73
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-(4-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate with MolForge

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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-pentan-3-ylpiperazin-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-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate (CID 59402583) is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-(4-pentan-3-ylpiperazin-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-pentan-3-ylpiperazin-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-pentan-3-ylpiperazin-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(C(CC)CC)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-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is IMOINVFXLQBWQT-GGAORHGYSA-N. The full InChI is InChI=1S/C32H44Cl2N8O4S/c1-6-20(7-2)40-12-14-41(15-13-40)24-17-35-22(16-36-24)27-29(31(44)46-9-4)47-32(39-27)42-11-10-21(23(18-42)45-8-3)38-30(43)28-26(34)25(33)19(5)37-28/h16-17,20-21,23,37H,6-15,18H2,1-5H3,(H,38,43)/t21-,23+/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-pentan-3-ylpiperazin-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-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 707.73 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59402583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).