N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine

C13H12ClN3OS — CID 105186991

IUPACN-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csnn1)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H12ClN3OS/c1-2-15-12(10-7-19-17-16-10)11-6-8-4-3-5-9(14)13(8)18-11/h3-7,12,15H,2H2,1H3
InChIKeyHCYUQVYHDNBBQL-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.64
Rot. Bonds4

About N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine

N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine (PubChem CID 105186991) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine
PubChem CID105186991
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC NameN-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csnn1)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H12ClN3OS/c1-2-15-12(10-7-19-17-16-10)11-6-8-4-3-5-9(14)13(8)18-11/h3-7,12,15H,2H2,1H3
InChIKeyHCYUQVYHDNBBQL-UHFFFAOYSA-N
XLogP3.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(7-methyl-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]hydrazine
CID 105338371
N-[(7-chloro-1-benzofuran-2-yl)-(5-methylfuran-3-yl)methyl]ethanamine
CID 105048573
N-[(7-chloro-1-benzofuran-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105187049
N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105186994
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 105048673
4-(7-chloro-1-benzofuran-2-yl)-N-ethylpentan-2-amine
CID 114733575
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-3-methylbutan-1-amine
CID 114727840
1-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 105048494
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)methanamine
CID 105187003
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977704
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-4-methylpentan-1-amine
CID 114728128
N-[(7-fluoro-1-benzofuran-2-yl)-(1,3-thiazol-4-yl)methyl]ethanamine
CID 114730249

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine (CID 105186991) is N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine is CCNC(c1csnn1)c1cc2cccc(Cl)c2o1.
What is the InChIKey of N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine?
The InChIKey is HCYUQVYHDNBBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-2-15-12(10-7-19-17-16-10)11-6-8-4-3-5-9(14)13(8)18-11/h3-7,12,15H,2H2,1H3.
What are the key properties of N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine?
N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine has a molecular weight of 293.78 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105186991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).