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

C20H22Cl2N6O4S — CID 25223419

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3nccn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N6O4S/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-28(8-11(10)32-3)20-26-15(16(33-20)19(30)31)17-23-5-7-27(17)2/h5,7,10-11,24H,4,6,8H2,1-3H3,(H,25,29)(H,30,31)/t10-,11+/m1/s1
InChIKeyWGUQUFAQRYHLPM-MNOVXSKESA-N
MW513.41 g/mol
LogP3.21
Rot. Bonds6

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

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 25223419) has the molecular formula C20H22Cl2N6O4S and a molecular weight of 513.41 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-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-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID25223419
Molecular FormulaC20H22Cl2N6O4S
Molecular Weight513.41 g/mol
Exact Mass512.08
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3nccn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N6O4S/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-28(8-11(10)32-3)20-26-15(16(33-20)19(30)31)17-23-5-7-27(17)2/h5,7,10-11,24H,4,6,8H2,1-3H3,(H,25,29)(H,30,31)/t10-,11+/m1/s1
InChIKeyWGUQUFAQRYHLPM-MNOVXSKESA-N
XLogP3.21
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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]-4-(1-methylimidazol-2-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-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid (CID 25223419) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-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-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-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-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3nccn3C)c(C(=O)O)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]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WGUQUFAQRYHLPM-MNOVXSKESA-N. The full InChI is InChI=1S/C20H22Cl2N6O4S/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-28(8-11(10)32-3)20-26-15(16(33-20)19(30)31)17-23-5-7-27(17)2/h5,7,10-11,24H,4,6,8H2,1-3H3,(H,25,29)(H,30,31)/t10-,11+/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]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 513.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).