(3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid

C16H19N3O3S — CID 166242921

IUPAC(3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nnc(N3CC[C@H](C(=O)O)[C@H](C)C3)s2)cc1
InChIInChI=1S/C16H19N3O3S/c1-10-9-19(8-7-13(10)15(20)21)16-18-17-14(23-16)11-3-5-12(22-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,20,21)/t10-,13+/m1/s1
InChIKeyKXSYRCFYLFBQNM-MFKMUULPSA-N
MW333.41 g/mol
LogP2.76
Rot. Bonds4

About (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid

(3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 166242921) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid
PubChem CID166242921
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nnc(N3CC[C@H](C(=O)O)[C@H](C)C3)s2)cc1
InChIInChI=1S/C16H19N3O3S/c1-10-9-19(8-7-13(10)15(20)21)16-18-17-14(23-16)11-3-5-12(22-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,20,21)/t10-,13+/m1/s1
InChIKeyKXSYRCFYLFBQNM-MFKMUULPSA-N
XLogP2.76
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid (CID 166242921) is (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid is COc1ccc(-c2nnc(N3CC[C@H](C(=O)O)[C@H](C)C3)s2)cc1.
What is the InChIKey of (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is KXSYRCFYLFBQNM-MFKMUULPSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-9-19(8-7-13(10)15(20)21)16-18-17-14(23-16)11-3-5-12(22-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,20,21)/t10-,13+/m1/s1.
What are the key properties of (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid?
(3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 166242921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).