sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

C21H26Cl2N4NaO7S2+ — CID 161105968

IUPACsodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-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)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl.[Na+]
InChIInChI=1S/C21H26Cl2N4O7S2.Na/c1-10-14(22)15(23)16(25-10)12(28)8-11-4-6-27(9-13(11)34-2)21-26-17(18(35-21)20(30)31)19(29)24-5-7-36(3,32)33;/h11,13,25H,4-9H2,1-3H3,(H,24,29)(H,30,31);/q;+1/t11-,13-;/m0./s1
InChIKeyAJBNXNGFRHOFBP-JZKFLRDJSA-N
MW604.49 g/mol
LogP-0.32
Rot. Bonds10

About sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 161105968) has the molecular formula C21H26Cl2N4NaO7S2+ and a molecular weight of 604.49 g/mol. Its IUPAC name is sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Namesodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID161105968
Molecular FormulaC21H26Cl2N4NaO7S2+
Molecular Weight604.49 g/mol
Exact Mass603.05
IUPAC Namesodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-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)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl.[Na+]
InChIInChI=1S/C21H26Cl2N4O7S2.Na/c1-10-14(22)15(23)16(25-10)12(28)8-11-4-6-27(9-13(11)34-2)21-26-17(18(35-21)20(30)31)19(29)24-5-7-36(3,32)33;/h11,13,25H,4-9H2,1-3H3,(H,24,29)(H,30,31);/q;+1/t11-,13-;/m0./s1
InChIKeyAJBNXNGFRHOFBP-JZKFLRDJSA-N
XLogP-0.32
TPSA158.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.49
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-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-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
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
4-(2-amino-1,3-thiazol-4-yl)-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 25223619
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
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1-piperidyl]-4-(methoxymethyl)thiazole-5-carboxylic acid
CID 68517356
5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 68560980
4-carbamoyl-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 89699082

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 161105968) is sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-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)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is AJBNXNGFRHOFBP-JZKFLRDJSA-N. The full InChI is InChI=1S/C21H26Cl2N4O7S2.Na/c1-10-14(22)15(23)16(25-10)12(28)8-11-4-6-27(9-13(11)34-2)21-26-17(18(35-21)20(30)31)19(29)24-5-7-36(3,32)33;/h11,13,25H,4-9H2,1-3H3,(H,24,29)(H,30,31);/q;+1/t11-,13-;/m0./s1.
What are the key properties of sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 604.49 g/mol, XLogP of -0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 161105968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).