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

C19H20Cl2N6O4S — CID 25223323

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3ncc[nH]3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C19H20Cl2N6O4S/c1-8-11(20)12(21)13(24-8)17(28)25-9-3-6-27(7-10(9)31-2)19-26-14(15(32-19)18(29)30)16-22-4-5-23-16/h4-5,9-10,24H,3,6-7H2,1-2H3,(H,22,23)(H,25,28)(H,29,30)/t9-,10+/m1/s1
InChIKeyWKUCIXRHFLRSRK-ZJUUUORDSA-N
MW499.38 g/mol
LogP3.20
Rot. Bonds6

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1H-imidazol-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-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 25223323) has the molecular formula C19H20Cl2N6O4S and a molecular weight of 499.38 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-(1H-imidazol-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-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID25223323
Molecular FormulaC19H20Cl2N6O4S
Molecular Weight499.38 g/mol
Exact Mass498.06
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3ncc[nH]3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C19H20Cl2N6O4S/c1-8-11(20)12(21)13(24-8)17(28)25-9-3-6-27(7-10(9)31-2)19-26-14(15(32-19)18(29)30)16-22-4-5-23-16/h4-5,9-10,24H,3,6-7H2,1-2H3,(H,22,23)(H,25,28)(H,29,30)/t9-,10+/m1/s1
InChIKeyWKUCIXRHFLRSRK-ZJUUUORDSA-N
XLogP3.20
TPSA136.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(1H-imidazol-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-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid (CID 25223323) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1H-imidazol-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-(1H-imidazol-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-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3ncc[nH]3)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-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WKUCIXRHFLRSRK-ZJUUUORDSA-N. The full InChI is InChI=1S/C19H20Cl2N6O4S/c1-8-11(20)12(21)13(24-8)17(28)25-9-3-6-27(7-10(9)31-2)19-26-14(15(32-19)18(29)30)16-22-4-5-23-16/h4-5,9-10,24H,3,6-7H2,1-2H3,(H,22,23)(H,25,28)(H,29,30)/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]-4-(1H-imidazol-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-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 499.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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-(1H-imidazol-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).