2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

C22H23Cl2N5O6S — CID 158255590

IUPAC2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(=O)NCc3ncco3)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C22H23Cl2N5O6S/c1-10-15(23)16(24)17(27-10)12(30)7-11-3-5-29(9-13(11)34-2)22-28-18(19(36-22)21(32)33)20(31)26-8-14-25-4-6-35-14/h4,6,11,13,27H,3,5,7-9H2,1-2H3,(H,26,31)(H,32,33)/t11-,13-/m0/s1
InChIKeyGHFZAZYAAFZEHR-AAEUAGOBSA-N
MW556.43 g/mol
LogP3.82
Rot. Bonds9

About 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 158255590) has the molecular formula C22H23Cl2N5O6S and a molecular weight of 556.43 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID158255590
Molecular FormulaC22H23Cl2N5O6S
Molecular Weight556.43 g/mol
Exact Mass555.07
IUPAC Name2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(=O)NCc3ncco3)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C22H23Cl2N5O6S/c1-10-15(23)16(24)17(27-10)12(30)7-11-3-5-29(9-13(11)34-2)22-28-18(19(36-22)21(32)33)20(31)26-8-14-25-4-6-35-14/h4,6,11,13,27H,3,5,7-9H2,1-2H3,(H,26,31)(H,32,33)/t11-,13-/m0/s1
InChIKeyGHFZAZYAAFZEHR-AAEUAGOBSA-N
XLogP3.82
TPSA150.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.43
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 158255590) is 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(C(=O)NCc3ncco3)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GHFZAZYAAFZEHR-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H23Cl2N5O6S/c1-10-15(23)16(24)17(27-10)12(30)7-11-3-5-29(9-13(11)34-2)22-28-18(19(36-22)21(32)33)20(31)26-8-14-25-4-6-35-14/h4,6,11,13,27H,3,5,7-9H2,1-2H3,(H,26,31)(H,32,33)/t11-,13-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 556.43 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 158255590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).