1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid

C12H18N2O4S2 — CID 122105677

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1nc(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)s1
InChIInChI=1S/C12H18N2O4S2/c1-7-4-10(11(15)16)6-14(5-7)20(17,18)12-8(2)13-9(3)19-12/h7,10H,4-6H2,1-3H3,(H,15,16)
InChIKeyDYYCNUMXKUGLSC-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.49
Rot. Bonds3

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid

1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105677) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122105677
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1nc(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)s1
InChIInChI=1S/C12H18N2O4S2/c1-7-4-10(11(15)16)6-14(5-7)20(17,18)12-8(2)13-9(3)19-12/h7,10H,4-6H2,1-3H3,(H,15,16)
InChIKeyDYYCNUMXKUGLSC-UHFFFAOYSA-N
XLogP1.49
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid (CID 122105677) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid is Cc1nc(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DYYCNUMXKUGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-7-4-10(11(15)16)6-14(5-7)20(17,18)12-8(2)13-9(3)19-12/h7,10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).