N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide

C12H12ClN3OS — CID 65216361

IUPACN-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide
SMILESO=C(c1csnn1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C12H12ClN3OS/c13-6-7-16(8-10-4-2-1-3-5-10)12(17)11-9-18-15-14-11/h1-5,9H,6-8H2
InChIKeyDBUCHIDVXLVJGS-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.42
Rot. Bonds5

About N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide

N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide (PubChem CID 65216361) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide
PubChem CID65216361
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC NameN-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide
SMILESO=C(c1csnn1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C12H12ClN3OS/c13-6-7-16(8-10-4-2-1-3-5-10)12(17)11-9-18-15-14-11/h1-5,9H,6-8H2
InChIKeyDBUCHIDVXLVJGS-UHFFFAOYSA-N
XLogP2.42
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-butylthiadiazole-4-carboxamide
CID 42789403
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 42796243
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 65216045
N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide
CID 107965830
N-benzyl-N-(3-phenylphenyl)thiadiazole-4-carboxamide
CID 42789521
N-benzyl-5-chloro-N-(2-chloroethyl)furan-2-carboxamide
CID 106689849
N-benzyl-N-(2-chloroethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 63390843
N,N-diethylthiadiazole-4-carboxamide
CID 60757863
N-benzyl-3-chloro-N-(2-chloroethyl)pyridine-4-carboxamide
CID 66474102
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide
CID 80538131
N-benzyl-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 7434931

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide?
The IUPAC name of N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide (CID 65216361) is N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide is O=C(c1csnn1)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide?
The InChIKey is DBUCHIDVXLVJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c13-6-7-16(8-10-4-2-1-3-5-10)12(17)11-9-18-15-14-11/h1-5,9H,6-8H2.
What are the key properties of N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide?
N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide has a molecular weight of 281.77 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 65216361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).