(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide

C17H20N4O2S3 — CID 8580975

IUPAC(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
SMILESCc1ccccc1-n1nc(SCC(=O)N2CCCC[C@@H]2C(N)=O)sc1=S
InChIInChI=1S/C17H20N4O2S3/c1-11-6-2-3-7-12(11)21-17(24)26-16(19-21)25-10-14(22)20-9-5-4-8-13(20)15(18)23/h2-3,6-7,13H,4-5,8-10H2,1H3,(H2,18,23)/t13-/m1/s1
InChIKeyOEQTVJRHUGYSTB-CYBMUJFWSA-N
MW408.57 g/mol
LogP2.93
Rot. Bonds5

About (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide

(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide (PubChem CID 8580975) has the molecular formula C17H20N4O2S3 and a molecular weight of 408.57 g/mol. Its IUPAC name is (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
PubChem CID8580975
Molecular FormulaC17H20N4O2S3
Molecular Weight408.57 g/mol
Exact Mass408.07
IUPAC Name(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
SMILESCc1ccccc1-n1nc(SCC(=O)N2CCCC[C@@H]2C(N)=O)sc1=S
InChIInChI=1S/C17H20N4O2S3/c1-11-6-2-3-7-12(11)21-17(24)26-16(19-21)25-10-14(22)20-9-5-4-8-13(20)15(18)23/h2-3,6-7,13H,4-5,8-10H2,1H3,(H2,18,23)/t13-/m1/s1
InChIKeyOEQTVJRHUGYSTB-CYBMUJFWSA-N
XLogP2.93
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide with MolForge

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Related Compounds

1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7608557
(2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 9075477
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7608877
N-[(1S,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608070
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608064
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
CID 9006524
(2R)-1-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8848818
(2S)-1-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8848817
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11909337
(2S)-1-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 8564762
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
N-[(2R)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7607875

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide (CID 8580975) is (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide is Cc1ccccc1-n1nc(SCC(=O)N2CCCC[C@@H]2C(N)=O)sc1=S.
What is the InChIKey of (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide?
The InChIKey is OEQTVJRHUGYSTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4O2S3/c1-11-6-2-3-7-12(11)21-17(24)26-16(19-21)25-10-14(22)20-9-5-4-8-13(20)15(18)23/h2-3,6-7,13H,4-5,8-10H2,1H3,(H2,18,23)/t13-/m1/s1.
What are the key properties of (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide?
(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 8580975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).