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

C23H26ClN7O4S — CID 58075096

IUPAC2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCCO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C23H26ClN7O4S/c1-4-7-35-16-10-31(23-29-19(20(36-23)22(33)34)21-26-11-27-30(21)3)6-5-13(16)8-15(32)18-14(9-25)17(24)12(2)28-18/h11,13,16,28H,4-8,10H2,1-3H3,(H,33,34)/t13-,16-/m0/s1
InChIKeyZMAHUCFHJPOCAX-BBRMVZONSA-N
MW532.03 g/mol
LogP3.69
Rot. Bonds9

About 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 58075096) has the molecular formula C23H26ClN7O4S and a molecular weight of 532.03 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID58075096
Molecular FormulaC23H26ClN7O4S
Molecular Weight532.03 g/mol
Exact Mass531.15
IUPAC Name2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCCO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C23H26ClN7O4S/c1-4-7-35-16-10-31(23-29-19(20(36-23)22(33)34)21-26-11-27-30(21)3)6-5-13(16)8-15(32)18-14(9-25)17(24)12(2)28-18/h11,13,16,28H,4-8,10H2,1-3H3,(H,33,34)/t13-,16-/m0/s1
InChIKeyZMAHUCFHJPOCAX-BBRMVZONSA-N
XLogP3.69
TPSA150.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.03
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

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
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 59864594
2-[(3S,4R)-4-[(3-chloro-4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 25223813
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 25223515
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 46234132
ethyl 2-[(3S,4R)-4-[(3-bromo-4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate
CID 66677462
2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162200101
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 24782995
ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate
CID 58066154
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 59864656
2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid
CID 76685269
methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate
CID 58075111

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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (CID 58075096) is 2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is CCCO[C@H]1CN(c2nc(-c3ncnn3C)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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZMAHUCFHJPOCAX-BBRMVZONSA-N. The full InChI is InChI=1S/C23H26ClN7O4S/c1-4-7-35-16-10-31(23-29-19(20(36-23)22(33)34)21-26-11-27-30(21)3)6-5-13(16)8-15(32)18-14(9-25)17(24)12(2)28-18/h11,13,16,28H,4-8,10H2,1-3H3,(H,33,34)/t13-,16-/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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 532.03 g/mol, XLogP of 3.69, 9 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-propoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58075096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).