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

C20H25Cl2N5O7S2 — CID 59406859

IUPAC2-[(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
SMILESCO[C@H]1CN(c2nc(C(=O)NCCS(C)(=O)=O)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N5O7S2/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-27(8-11(10)34-2)20-26-15(16(35-20)19(30)31)17(28)23-5-7-36(3,32)33/h10-11,24H,4-8H2,1-3H3,(H,23,28)(H,25,29)(H,30,31)/t10?,11-/m0/s1
InChIKeySSMJUFUBDWRMNW-DTIOYNMSSA-N
MW582.49 g/mol
LogP1.58
Rot. Bonds9

About 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

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 (PubChem CID 59406859) has the molecular formula C20H25Cl2N5O7S2 and a molecular weight of 582.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID59406859
Molecular FormulaC20H25Cl2N5O7S2
Molecular Weight582.49 g/mol
Exact Mass581.06
IUPAC Name2-[(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
SMILESCO[C@H]1CN(c2nc(C(=O)NCCS(C)(=O)=O)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N5O7S2/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-27(8-11(10)34-2)20-26-15(16(35-20)19(30)31)17(28)23-5-7-36(3,32)33/h10-11,24H,4-8H2,1-3H3,(H,23,28)(H,25,29)(H,30,31)/t10?,11-/m0/s1
InChIKeySSMJUFUBDWRMNW-DTIOYNMSSA-N
XLogP1.58
TPSA170.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.49
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1CN(c2nc(C(=O)NCCS(C)(=O)=O)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 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?
The InChIKey is SSMJUFUBDWRMNW-DTIOYNMSSA-N. The full InChI is InChI=1S/C20H25Cl2N5O7S2/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-27(8-11(10)34-2)20-26-15(16(35-20)19(30)31)17(28)23-5-7-36(3,32)33/h10-11,24H,4-8H2,1-3H3,(H,23,28)(H,25,29)(H,30,31)/t10?,11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 582.49 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59406859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).