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

C21H22ClN5O3S — CID 58075089

IUPAC2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)C[C@@H]2CCN(c3nc(-c4cnccn4)c(C(=O)O)s3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C21H22ClN5O3S/c1-11-10-27(6-3-13(11)7-17(28)15-8-14(22)12(2)25-15)21-26-18(19(31-21)20(29)30)16-9-23-4-5-24-16/h4-5,8-9,11,13,25H,3,6-7,10H2,1-2H3,(H,29,30)/t11-,13-/m0/s1
InChIKeyWEGBPEMUGRDVSO-AAEUAGOBSA-N
MW459.96 g/mol
LogP4.32
Rot. Bonds6

About 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid

2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 58075089) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID58075089
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)C[C@@H]2CCN(c3nc(-c4cnccn4)c(C(=O)O)s3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C21H22ClN5O3S/c1-11-10-27(6-3-13(11)7-17(28)15-8-14(22)12(2)25-15)21-26-18(19(31-21)20(29)30)16-9-23-4-5-24-16/h4-5,8-9,11,13,25H,3,6-7,10H2,1-2H3,(H,29,30)/t11-,13-/m0/s1
InChIKeyWEGBPEMUGRDVSO-AAEUAGOBSA-N
XLogP4.32
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 58074893
2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 58075088
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 59864608
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
ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 58074927
ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 58075080
ethyl 2-piperidin-1-yl-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
CID 70881073
[2-[(3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazol-5-yl] hydrogen carbonate
CID 68629055
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
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-[(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
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 68638601

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid (CID 58075089) is 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)C[C@@H]2CCN(c3nc(-c4cnccn4)c(C(=O)O)s3)C[C@@H]2C)cc1Cl.
What is the InChIKey of 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WEGBPEMUGRDVSO-AAEUAGOBSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-11-10-27(6-3-13(11)7-17(28)15-8-14(22)12(2)25-15)21-26-18(19(31-21)20(29)30)16-9-23-4-5-24-16/h4-5,8-9,11,13,25H,3,6-7,10H2,1-2H3,(H,29,30)/t11-,13-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 459.96 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58075089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).