N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide

C14H12ClN3O2S — CID 100678074

IUPACN-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N[C@@H](C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H12ClN3O2S/c1-7(16-14(19)13-8(2)17-18-21-13)12-6-9-5-10(15)3-4-11(9)20-12/h3-7H,1-2H3,(H,16,19)/t7-/m0/s1
InChIKeyDEPYVBHARYDBBJ-ZETCQYMHSA-N
MW321.79 g/mol
LogP3.74
Rot. Bonds3

About N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide

N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 100678074) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide
PubChem CID100678074
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC NameN-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N[C@@H](C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H12ClN3O2S/c1-7(16-14(19)13-8(2)17-18-21-13)12-6-9-5-10(15)3-4-11(9)20-12/h3-7H,1-2H3,(H,16,19)/t7-/m0/s1
InChIKeyDEPYVBHARYDBBJ-ZETCQYMHSA-N
XLogP3.74
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 46523449
N-[(5-chloro-1-benzofuran-2-yl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 105185696
N'-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-N-methylpentanediamide
CID 86803113
1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111435193
5-chloro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 94806137
N-(4-chloro-2-iodophenyl)-4-methylthiadiazole-5-carboxamide
CID 103579448
N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46969665
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 51592266
5-[1-[(4-methylthiadiazole-5-carbonyl)amino]ethyl]thiophene-2-sulfonyl chloride
CID 65200013
3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 97223768
N-[1-(4-carbamoylphenyl)ethyl]-5-chloro-1-benzofuran-2-carboxamide
CID 177139933
(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51592300

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide (CID 100678074) is N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)N[C@@H](C)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is DEPYVBHARYDBBJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-7(16-14(19)13-8(2)17-18-21-13)12-6-9-5-10(15)3-4-11(9)20-12/h3-7H,1-2H3,(H,16,19)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide?
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 321.79 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 100678074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).