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

C27H33Cl2N7O4S — CID 58075102

IUPACethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](CC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)nc1-c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C27H33Cl2N7O4S/c1-4-40-26(38)25-23(17-12-32-20(13-31-17)35-9-6-30-7-10-35)34-27(41-25)36-8-5-16(19(14-36)39-3)11-18(37)24-22(29)21(28)15(2)33-24/h12-13,16,19,30,33H,4-11,14H2,1-3H3/t16-,19-/m0/s1
InChIKeyLYCCULOKLBAKED-LPHOPBHVSA-N
MW622.58 g/mol
LogP4.24
Rot. Bonds9

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

ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 58075102) has the molecular formula C27H33Cl2N7O4S and a molecular weight of 622.58 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID58075102
Molecular FormulaC27H33Cl2N7O4S
Molecular Weight622.58 g/mol
Exact Mass621.17
IUPAC Nameethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](CC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)nc1-c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C27H33Cl2N7O4S/c1-4-40-26(38)25-23(17-12-32-20(13-31-17)35-9-6-30-7-10-35)34-27(41-25)36-8-5-16(19(14-36)39-3)11-18(37)24-22(29)21(28)15(2)33-24/h12-13,16,19,30,33H,4-11,14H2,1-3H3/t16-,19-/m0/s1
InChIKeyLYCCULOKLBAKED-LPHOPBHVSA-N
XLogP4.24
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate (CID 58075102) is ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-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(N2CCNCC2)cn1.
What is the InChIKey of ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is LYCCULOKLBAKED-LPHOPBHVSA-N. The full InChI is InChI=1S/C27H33Cl2N7O4S/c1-4-40-26(38)25-23(17-12-32-20(13-31-17)35-9-6-30-7-10-35)34-27(41-25)36-8-5-16(19(14-36)39-3)11-18(37)24-22(29)21(28)15(2)33-24/h12-13,16,19,30,33H,4-11,14H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 622.58 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58075102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).