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

C20H22Cl2N6O4S — CID 25223721

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cn(C)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N6O4S/c1-9-13(21)14(22)16(24-9)18(29)25-10-4-5-28(7-12(10)32-3)20-26-15(17(33-20)19(30)31)11-6-27(2)8-23-11/h6,8,10,12,24H,4-5,7H2,1-3H3,(H,25,29)(H,30,31)/t10-,12+/m1/s1
InChIKeyMVAFQBHRHCIMSF-PWSUYJOCSA-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-4-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-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 25223721) 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-4-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-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID25223721
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-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cn(C)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N6O4S/c1-9-13(21)14(22)16(24-9)18(29)25-10-4-5-28(7-12(10)32-3)20-26-15(17(33-20)19(30)31)11-6-27(2)8-23-11/h6,8,10,12,24H,4-5,7H2,1-3H3,(H,25,29)(H,30,31)/t10-,12+/m1/s1
InChIKeyMVAFQBHRHCIMSF-PWSUYJOCSA-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-4-yl)-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

Azd-5099
CID 11995990
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
CID 25223322
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
2-[(3s,4r)-4-[(3-Bromanyl-4-Chloranyl-5-Methyl-1h-Pyrrol-2-Yl)carbonylamino]-3-Methoxy-Piperidin-1-Yl]-4-(2-Methyl-1,2,4-Triazol-3-Yl)-1,3-Thiazole-5-Carboxylic Acid
CID 46240176
2-((3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methoxypiperidin-1-yl)-4-{[(2-methoxyethyl)amino]carbonyl}-1,3-thiazole-5-carboxylic acid
CID 11995989
2-((3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methoxypiperidin-1-yl)-4-[(methylamino)carbonyl]-1,3-thiazole-5-carboxylic acid
CID 11995991
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11996131
4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11996132
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid
CID 11996136
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 11996283
2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid
CID 25030708

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-4-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-4-yl)-1,3-thiazole-5-carboxylic acid (CID 25223721) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-4-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-4-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-4-yl)-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3cn(C)cn3)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-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is MVAFQBHRHCIMSF-PWSUYJOCSA-N. The full InChI is InChI=1S/C20H22Cl2N6O4S/c1-9-13(21)14(22)16(24-9)18(29)25-10-4-5-28(7-12(10)32-3)20-26-15(17(33-20)19(30)31)11-6-27(2)8-23-11/h6,8,10,12,24H,4-5,7H2,1-3H3,(H,25,29)(H,30,31)/t10-,12+/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-4-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-4-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-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).