2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid

C21H25Cl2N7O5S — CID 46238969

IUPAC2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOCCn1cnnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(Cl)c(C)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIInChI=1S/C21H25Cl2N7O5S/c1-10-13(22)14(26-17(10)23)19(31)25-11-4-5-29(8-12(11)35-3)21-27-15(16(36-21)20(32)33)18-28-24-9-30(18)6-7-34-2/h9,11-12,26H,4-8H2,1-3H3,(H,25,31)(H,32,33)/t11-,12+/m1/s1
InChIKeySRRIYYXPAQIGTJ-NEPJUHHUSA-N
MW558.45 g/mol
LogP2.71
Rot. Bonds9

About 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 46238969) has the molecular formula C21H25Cl2N7O5S and a molecular weight of 558.45 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID46238969
Molecular FormulaC21H25Cl2N7O5S
Molecular Weight558.45 g/mol
Exact Mass557.10
IUPAC Name2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOCCn1cnnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(Cl)c(C)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIInChI=1S/C21H25Cl2N7O5S/c1-10-13(22)14(26-17(10)23)19(31)25-11-4-5-29(8-12(11)35-3)21-27-15(16(36-21)20(32)33)18-28-24-9-30(18)6-7-34-2/h9,11-12,26H,4-8H2,1-3H3,(H,25,31)(H,32,33)/t11-,12+/m1/s1
InChIKeySRRIYYXPAQIGTJ-NEPJUHHUSA-N
XLogP2.71
TPSA147.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

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
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
CID 59864591
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-methoxypiperidin-1-yl]-4-(1,4,5-trimethylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid
CID 25223618
[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate
CID 68629959
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 70868830
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-(4-methoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 25223723
ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
CID 66677562
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 172874702
2-[(3S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 59406859

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid (CID 46238969) is 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid is COCCn1cnnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(Cl)c(C)c3Cl)[C@@H](OC)C2)sc1C(=O)O.
What is the InChIKey of 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SRRIYYXPAQIGTJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H25Cl2N7O5S/c1-10-13(22)14(26-17(10)23)19(31)25-11-4-5-29(8-12(11)35-3)21-27-15(16(36-21)20(32)33)18-28-24-9-30(18)6-7-34-2/h9,11-12,26H,4-8H2,1-3H3,(H,25,31)(H,32,33)/t11-,12+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 558.45 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,5-dichloro-4-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46238969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).