5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide

C13H11N5O2S2 — CID 121029330

IUPAC5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCc3cccnc3)s2)no1
InChIInChI=1S/C13H11N5O2S2/c1-8-5-10(18-20-8)11(19)15-12-16-17-13(22-12)21-7-9-3-2-4-14-6-9/h2-6H,7H2,1H3,(H,15,16,19)
InChIKeyGRXKXKVSYOGUSH-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.77
Rot. Bonds5

About 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide

5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 121029330) has the molecular formula C13H11N5O2S2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID121029330
Molecular FormulaC13H11N5O2S2
Molecular Weight333.40 g/mol
Exact Mass333.04
IUPAC Name5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCc3cccnc3)s2)no1
InChIInChI=1S/C13H11N5O2S2/c1-8-5-10(18-20-8)11(19)15-12-16-17-13(22-12)21-7-9-3-2-4-14-6-9/h2-6H,7H2,1H3,(H,15,16,19)
InChIKeyGRXKXKVSYOGUSH-UHFFFAOYSA-N
XLogP2.77
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17421080
N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 46937369
N-[5-[2-(ethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029311
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029264
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029270
N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35163453
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331
N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35194249
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
N-(3-bromophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35194362
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957852
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide
CID 16651015

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide (CID 121029330) is 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2nnc(SCc3cccnc3)s2)no1.
What is the InChIKey of 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is GRXKXKVSYOGUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S2/c1-8-5-10(18-20-8)11(19)15-12-16-17-13(22-12)21-7-9-3-2-4-14-6-9/h2-6H,7H2,1H3,(H,15,16,19).
What are the key properties of 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121029330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).