(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid

C15H18N2O4S3 — CID 122105266

IUPAC(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)s2)cs1
InChIInChI=1S/C15H18N2O4S3/c1-9-11(15(18)19)4-3-7-17(9)24(20,21)14-6-5-13(23-14)12-8-22-10(2)16-12/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyRDCMCPBAXNXPFL-MWLCHTKSSA-N
MW386.52 g/mol
LogP3.05
Rot. Bonds4

About (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105266) has the molecular formula C15H18N2O4S3 and a molecular weight of 386.52 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
PubChem CID122105266
Molecular FormulaC15H18N2O4S3
Molecular Weight386.52 g/mol
Exact Mass386.04
IUPAC Name(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)s2)cs1
InChIInChI=1S/C15H18N2O4S3/c1-9-11(15(18)19)4-3-7-17(9)24(20,21)14-6-5-13(23-14)12-8-22-10(2)16-12/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyRDCMCPBAXNXPFL-MWLCHTKSSA-N
XLogP3.05
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid (CID 122105266) is (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid is Cc1nc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)s2)cs1.
What is the InChIKey of (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is RDCMCPBAXNXPFL-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H18N2O4S3/c1-9-11(15(18)19)4-3-7-17(9)24(20,21)14-6-5-13(23-14)12-8-22-10(2)16-12/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 386.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).