3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide

C12H12N6OS — CID 73332470

IUPAC3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCN(C(=O)CCNC#N)c1nnc(-c2cccnc2)s1
InChIInChI=1S/C12H12N6OS/c1-18(10(19)4-6-15-8-13)12-17-16-11(20-12)9-3-2-5-14-7-9/h2-3,5,7,15H,4,6H2,1H3
InChIKeyODGBCNNSWUCNPS-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.02
Rot. Bonds5

About 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide

3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 73332470) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID73332470
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCN(C(=O)CCNC#N)c1nnc(-c2cccnc2)s1
InChIInChI=1S/C12H12N6OS/c1-18(10(19)4-6-15-8-13)12-17-16-11(20-12)9-3-2-5-14-7-9/h2-3,5,7,15H,4,6H2,1H3
InChIKeyODGBCNNSWUCNPS-UHFFFAOYSA-N
XLogP1.02
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

S-methyl N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)carbamothioate
CID 87085130
N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451754
3-methylsulfanyl-N-phenyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 66634813
N-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1444781
N-ethyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1451861
3,3-dimethyl-N-(2-methylpropyl)-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 3767768
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 845637
(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl) N,N-dimethylcarbamate
CID 67025846
2-methoxy-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1447039
4-chloro-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 66634960
N'-hydroxy-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)octanediamide
CID 118716313
3-chloro-N-ethyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1451867

Frequently Asked Questions

What is the IUPAC name of 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 73332470) is 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide is CN(C(=O)CCNC#N)c1nnc(-c2cccnc2)s1.
What is the InChIKey of 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is ODGBCNNSWUCNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-18(10(19)4-6-15-8-13)12-17-16-11(20-12)9-3-2-5-14-7-9/h2-3,5,7,15H,4,6H2,1H3.
What are the key properties of 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 288.34 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 73332470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).