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

C18H21Cl2N3O4S — CID 162200101

IUPAC2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C18H21Cl2N3O4S/c1-8-13(19)14(20)15(21-8)11(24)6-10-4-5-23(7-12(10)27-3)18-22-9(2)16(28-18)17(25)26/h10,12,21H,4-7H2,1-3H3,(H,25,26)/t10-,12-/m0/s1
InChIKeyZRLSPMOAKOBMBI-JQWIXIFHSA-N
MW446.36 g/mol
LogP4.21
Rot. Bonds6

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

2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 162200101) has the molecular formula C18H21Cl2N3O4S and a molecular weight of 446.36 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID162200101
Molecular FormulaC18H21Cl2N3O4S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC Name2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C18H21Cl2N3O4S/c1-8-13(19)14(20)15(21-8)11(24)6-10-4-5-23(7-12(10)27-3)18-22-9(2)16(28-18)17(25)26/h10,12,21H,4-7H2,1-3H3,(H,25,26)/t10-,12-/m0/s1
InChIKeyZRLSPMOAKOBMBI-JQWIXIFHSA-N
XLogP4.21
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 162200101) is 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1CC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZRLSPMOAKOBMBI-JQWIXIFHSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4S/c1-8-13(19)14(20)15(21-8)11(24)6-10-4-5-23(7-12(10)27-3)18-22-9(2)16(28-18)17(25)26/h10,12,21H,4-7H2,1-3H3,(H,25,26)/t10-,12-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 446.36 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162200101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).