N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

C13H15ClN4OS — CID 80617062

IUPACN-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)N(C)C(C)c2ccccc2Cl)s1
InChIInChI=1S/C13H15ClN4OS/c1-8(9-6-4-5-7-10(9)14)18(3)12(19)11-16-17-13(15-2)20-11/h4-8H,1-3H3,(H,15,17)
InChIKeyJQJAXCHJLNBYHM-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.07
Rot. Bonds4

About N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617062) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617062
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)N(C)C(C)c2ccccc2Cl)s1
InChIInChI=1S/C13H15ClN4OS/c1-8(9-6-4-5-7-10(9)14)18(3)12(19)11-16-17-13(15-2)20-11/h4-8H,1-3H3,(H,15,17)
InChIKeyJQJAXCHJLNBYHM-UHFFFAOYSA-N
XLogP3.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 55097238
5-(methylamino)-N-(2-propan-2-ylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80619012
5-(methylamino)-N-[1-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617107
N-[1-(2-chlorophenyl)ethyl]-4-hydrazinyl-N-methylbenzamide
CID 62978074
2-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61044537
6-amino-3-chloro-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 62980332
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
CID 107029047
N-methyl-5-(propylamino)-N-(1-thiophen-2-ylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615832
4-(chloromethyl)-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 60948899
2-amino-N-[1-(2-chlorophenyl)ethyl]-N,5-dimethylbenzamide
CID 62980696
N-[1-(2-chlorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62729337

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80617062) is N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is CNc1nnc(C(=O)N(C)C(C)c2ccccc2Cl)s1.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JQJAXCHJLNBYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-8(9-6-4-5-7-10(9)14)18(3)12(19)11-16-17-13(15-2)20-11/h4-8H,1-3H3,(H,15,17).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 310.81 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).