[5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

C12H12ClN3O2S — CID 102630335

IUPAC[5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCc2cc(Cl)cc3c2OCC3)o1
InChIInChI=1S/C12H12ClN3O2S/c13-9-3-7-1-2-17-11(7)8(4-9)6-19-12-16-15-10(5-14)18-12/h3-4H,1-2,5-6,14H2
InChIKeyPQVUNXNHCDPBDK-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.41
Rot. Bonds4

About [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

[5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630335) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630335
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name[5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCc2cc(Cl)cc3c2OCC3)o1
InChIInChI=1S/C12H12ClN3O2S/c13-9-3-7-1-2-17-11(7)8(4-9)6-19-12-16-15-10(5-14)18-12/h3-4H,1-2,5-6,14H2
InChIKeyPQVUNXNHCDPBDK-UHFFFAOYSA-N
XLogP2.41
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630102
[3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117382486
[5-[(3-chloro-4-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629974
1-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethyl]cyclopropan-1-amine
CID 105499911
[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorophenyl]methanamine
CID 107694893
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
[3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoropropan-2-yl]hydrazine
CID 105215670
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105353774
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116585175
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 102673217
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine
CID 113403571
[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629854

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102630335) is [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCc2cc(Cl)cc3c2OCC3)o1.
What is the InChIKey of [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is PQVUNXNHCDPBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c13-9-3-7-1-2-17-11(7)8(4-9)6-19-12-16-15-10(5-14)18-12/h3-4H,1-2,5-6,14H2.
What are the key properties of [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 297.77 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).