2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid

C25H29ClN6O5S — CID 58075069

IUPAC2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(-c3nccn3CCOC)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C25H29ClN6O5S/c1-4-37-18-13-32(7-5-15(18)11-17(33)20-16(12-27)19(26)14(2)29-20)25-30-21(22(38-25)24(34)35)23-28-6-8-31(23)9-10-36-3/h6,8,15,18,29H,4-5,7,9-11,13H2,1-3H3,(H,34,35)/t15-,18-/m0/s1
InChIKeyNJSLYELNEDPAOR-YJBOKZPZSA-N
MW561.06 g/mol
LogP4.02
Rot. Bonds11

About 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid

2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 58075069) has the molecular formula C25H29ClN6O5S and a molecular weight of 561.06 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID58075069
Molecular FormulaC25H29ClN6O5S
Molecular Weight561.06 g/mol
Exact Mass560.16
IUPAC Name2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(-c3nccn3CCOC)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C25H29ClN6O5S/c1-4-37-18-13-32(7-5-15(18)11-17(33)20-16(12-27)19(26)14(2)29-20)25-30-21(22(38-25)24(34)35)23-28-6-8-31(23)9-10-36-3/h6,8,15,18,29H,4-5,7,9-11,13H2,1-3H3,(H,34,35)/t15-,18-/m0/s1
InChIKeyNJSLYELNEDPAOR-YJBOKZPZSA-N
XLogP4.02
TPSA146.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid (CID 58075069) is 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid is CCO[C@H]1CN(c2nc(-c3nccn3CCOC)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1C#N.
What is the InChIKey of 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NJSLYELNEDPAOR-YJBOKZPZSA-N. The full InChI is InChI=1S/C25H29ClN6O5S/c1-4-37-18-13-32(7-5-15(18)11-17(33)20-16(12-27)19(26)14(2)29-20)25-30-21(22(38-25)24(34)35)23-28-6-8-31(23)9-10-36-3/h6,8,15,18,29H,4-5,7,9-11,13H2,1-3H3,(H,34,35)/t15-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 561.06 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58075069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).