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

C17H20Cl2N4O4S — CID 59406936

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(=O)O)c(C)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C17H20Cl2N4O4S/c1-7-11(18)12(19)14(20-7)15(24)21-9-4-5-23(6-10(9)27-3)17-22-13(16(25)26)8(2)28-17/h9-10,20H,4-6H2,1-3H3,(H,21,24)(H,25,26)/t9-,10+/m1/s1
InChIKeyWFMUMQMFBZBKLT-ZJUUUORDSA-N
MW447.34 g/mol
LogP3.12
Rot. Bonds5

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

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 59406936) has the molecular formula C17H20Cl2N4O4S and a molecular weight of 447.34 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID59406936
Molecular FormulaC17H20Cl2N4O4S
Molecular Weight447.34 g/mol
Exact Mass446.06
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(=O)O)c(C)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C17H20Cl2N4O4S/c1-7-11(18)12(19)14(20-7)15(24)21-9-4-5-23(6-10(9)27-3)17-22-13(16(25)26)8(2)28-17/h9-10,20H,4-6H2,1-3H3,(H,21,24)(H,25,26)/t9-,10+/m1/s1
InChIKeyWFMUMQMFBZBKLT-ZJUUUORDSA-N
XLogP3.12
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 59406936) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is CO[C@H]1CN(c2nc(C(=O)O)c(C)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is WFMUMQMFBZBKLT-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H20Cl2N4O4S/c1-7-11(18)12(19)14(20-7)15(24)21-9-4-5-23(6-10(9)27-3)17-22-13(16(25)26)8(2)28-17/h9-10,20H,4-6H2,1-3H3,(H,21,24)(H,25,26)/t9-,10+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 447.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 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-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59406936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).