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

C12H13ClN4OS — CID 68836975

IUPAC5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NCc1cccc(Cl)c1)c1nnc(C(N)=O)s1
InChIInChI=1S/C12H13ClN4OS/c1-7(11-16-17-12(19-11)10(14)18)15-6-8-3-2-4-9(13)5-8/h2-5,7,15H,6H2,1H3,(H2,14,18)
InChIKeyMFNXESBTTNXGPT-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.14
Rot. Bonds5

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

5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 68836975) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID68836975
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NCc1cccc(Cl)c1)c1nnc(C(N)=O)s1
InChIInChI=1S/C12H13ClN4OS/c1-7(11-16-17-12(19-11)10(14)18)15-6-8-3-2-4-9(13)5-8/h2-5,7,15H,6H2,1H3,(H2,14,18)
InChIKeyMFNXESBTTNXGPT-UHFFFAOYSA-N
XLogP2.14
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide
CID 46991940
N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide
CID 8893253
N-(2-chlorobenzyl)-2-(4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl)acetamide
CID 49699923
5-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 25592906
5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34209304
5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46594246
5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 56390551
5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 60513214
5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 60523326
1-[5-(5-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 65703326
N-[[5-(5-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 65704430
N-[1-[5-(5-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 65705152

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 68836975) is 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide is CC(NCc1cccc(Cl)c1)c1nnc(C(N)=O)s1.
What is the InChIKey of 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MFNXESBTTNXGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-7(11-16-17-12(19-11)10(14)18)15-6-8-3-2-4-9(13)5-8/h2-5,7,15H,6H2,1H3,(H2,14,18).
What are the key properties of 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 296.78 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-chlorophenyl)methylamino]ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 68836975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).