(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C14H16N4O2S3 — CID 52506157

IUPAC(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCN1CC[C@@H](C(=O)Nc2nnc(SCc3cccs3)s2)CC1=O
InChIInChI=1S/C14H16N4O2S3/c1-18-5-4-9(7-11(18)19)12(20)15-13-16-17-14(23-13)22-8-10-3-2-6-21-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16,20)/t9-/m1/s1
InChIKeyZKHMDEOKEDLYJG-SECBINFHSA-N
MW368.51 g/mol
LogP2.70
Rot. Bonds5

About (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 52506157) has the molecular formula C14H16N4O2S3 and a molecular weight of 368.51 g/mol. Its IUPAC name is (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID52506157
Molecular FormulaC14H16N4O2S3
Molecular Weight368.51 g/mol
Exact Mass368.04
IUPAC Name(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCN1CC[C@@H](C(=O)Nc2nnc(SCc3cccs3)s2)CC1=O
InChIInChI=1S/C14H16N4O2S3/c1-18-5-4-9(7-11(18)19)12(20)15-13-16-17-14(23-13)22-8-10-3-2-6-21-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16,20)/t9-/m1/s1
InChIKeyZKHMDEOKEDLYJG-SECBINFHSA-N
XLogP2.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 75413098
1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 146086495
1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 146086493
1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55382449
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55414484
N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide
CID 86880279
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 55429615
2-cyclopent-2-en-1-yl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51202223
N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide
CID 55986525
N-phenyl-1-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 24572513

Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 52506157) is (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CN1CC[C@@H](C(=O)Nc2nnc(SCc3cccs3)s2)CC1=O.
What is the InChIKey of (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is ZKHMDEOKEDLYJG-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N4O2S3/c1-18-5-4-9(7-11(18)19)12(20)15-13-16-17-14(23-13)22-8-10-3-2-6-21-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16,20)/t9-/m1/s1.
What are the key properties of (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 368.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 52506157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).