5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine

C12H14ClN3OS — CID 106957562

IUPAC5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
SMILESClCCc1nnc(NC2CCCc3sccc32)o1
InChIInChI=1S/C12H14ClN3OS/c13-6-4-11-15-16-12(17-11)14-9-2-1-3-10-8(9)5-7-18-10/h5,7,9H,1-4,6H2,(H,14,16)
InChIKeyGGUYSRFJBKRPIW-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.40
Rot. Bonds4

About 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957562) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106957562
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
SMILESClCCc1nnc(NC2CCCc3sccc32)o1
InChIInChI=1S/C12H14ClN3OS/c13-6-4-11-15-16-12(17-11)14-9-2-1-3-10-8(9)5-7-18-10/h5,7,9H,1-4,6H2,(H,14,16)
InChIKeyGGUYSRFJBKRPIW-UHFFFAOYSA-N
XLogP3.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine with MolForge

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Related Compounds

5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
CID 106960597
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzoxazol-2-amine
CID 62841030
5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine
CID 106958675
2-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanol
CID 62842148
5-(2-chloroethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-amine
CID 106957493
4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine
CID 62843915
5,6-diethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-triazin-3-amine
CID 105362612
5-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-thiadiazol-2-amine
CID 106260958
2-N-ethyl-5-fluoro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80823428
N-(2-propylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63433837
3,5-dichloro-6-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 102761994
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine (CID 106957562) is 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine is ClCCc1nnc(NC2CCCc3sccc32)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is GGUYSRFJBKRPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c13-6-4-11-15-16-12(17-11)14-9-2-1-3-10-8(9)5-7-18-10/h5,7,9H,1-4,6H2,(H,14,16).
What are the key properties of 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 283.78 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).