N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide

C13H13N5OS — CID 80616644

IUPACN-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)Nc2ccc(CC#N)cc2)s1
InChIInChI=1S/C13H13N5OS/c1-2-15-13-18-17-12(20-13)11(19)16-10-5-3-9(4-6-10)7-8-14/h3-6H,2,7H2,1H3,(H,15,18)(H,16,19)
InChIKeyXEVLTTAQFVUBSH-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.29
Rot. Bonds5

About N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide

N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80616644) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80616644
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC NameN-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)Nc2ccc(CC#N)cc2)s1
InChIInChI=1S/C13H13N5OS/c1-2-15-13-18-17-12(20-13)11(19)16-10-5-3-9(4-6-10)7-8-14/h3-6H,2,7H2,1H3,(H,15,18)(H,16,19)
InChIKeyXEVLTTAQFVUBSH-UHFFFAOYSA-N
XLogP2.29
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(cyanomethyl)phenyl]-5-(ethylamino)pyridine-2-carboxamide
CID 104641096
N-(3,5-difluorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616145
5-(ethylamino)-N-[(4-ethylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 106900743
N-(2-chloro-5-cyanophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80624713
N-[4-(cyanomethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62832358
5-(ethylamino)-N-(2-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615969
5-(ethylamino)-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615974
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
5-(ethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80614957
N-(5-chloro-2-pyridinyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615093
N-(2,5-difluorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617762
N-[4-(cyanomethyl)phenyl]-5-ethylfuran-2-carboxamide
CID 112726762

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80616644) is N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide is CCNc1nnc(C(=O)Nc2ccc(CC#N)cc2)s1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XEVLTTAQFVUBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-2-15-13-18-17-12(20-13)11(19)16-10-5-3-9(4-6-10)7-8-14/h3-6H,2,7H2,1H3,(H,15,18)(H,16,19).
What are the key properties of N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 287.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80616644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).