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

C15H16Cl2N4O4S — CID 68519587

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2O)c(Cl)c1Cl
InChIInChI=1S/C15H16Cl2N4O4S/c1-6-10(16)11(17)12(19-6)13(23)20-7-2-3-21(5-8(7)22)15-18-4-9(26-15)14(24)25/h4,7-8,19,22H,2-3,5H2,1H3,(H,20,23)(H,24,25)/t7-,8+/m1/s1
InChIKeyKMBTXIXTDWDFJB-SFYZADRCSA-N
MW419.29 g/mol
LogP2.15
Rot. Bonds4

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

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 68519587) has the molecular formula C15H16Cl2N4O4S and a molecular weight of 419.29 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID68519587
Molecular FormulaC15H16Cl2N4O4S
Molecular Weight419.29 g/mol
Exact Mass418.03
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2O)c(Cl)c1Cl
InChIInChI=1S/C15H16Cl2N4O4S/c1-6-10(16)11(17)12(19-6)13(23)20-7-2-3-21(5-8(7)22)15-18-4-9(26-15)14(24)25/h4,7-8,19,22H,2-3,5H2,1H3,(H,20,23)(H,24,25)/t7-,8+/m1/s1
InChIKeyKMBTXIXTDWDFJB-SFYZADRCSA-N
XLogP2.15
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11718729
2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 86643333
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11463807
methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 131739905
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 91534205
methyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 59406829
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 91402459
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide
CID 59406887
methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate
CID 11846546
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
CID 86647386
methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 70868838
methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 89441292

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 68519587) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2O)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KMBTXIXTDWDFJB-SFYZADRCSA-N. The full InChI is InChI=1S/C15H16Cl2N4O4S/c1-6-10(16)11(17)12(19-6)13(23)20-7-2-3-21(5-8(7)22)15-18-4-9(26-15)14(24)25/h4,7-8,19,22H,2-3,5H2,1H3,(H,20,23)(H,24,25)/t7-,8+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 419.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68519587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).