5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine

C14H15ClN4O — CID 658858

IUPAC5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine
SMILESClc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIInChI=1S/C14H15ClN4O/c15-11-7-5-10(6-8-11)13-18-19-14(20-13)17-12-4-2-1-3-9-16-12/h5-8H,1-4,9H2,(H,16,17,19)
InChIKeyWTJBFLDUSUCDMV-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.77
Rot. Bonds2

About 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine

5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 658858) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine
PubChem CID658858
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine
SMILESClc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIInChI=1S/C14H15ClN4O/c15-11-7-5-10(6-8-11)13-18-19-14(20-13)17-12-4-2-1-3-9-16-12/h5-8H,1-4,9H2,(H,16,17,19)
InChIKeyWTJBFLDUSUCDMV-UHFFFAOYSA-N
XLogP3.77
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine with MolForge

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Related Compounds

5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 356899
5-(3-Chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 121151
4-chloro-N-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)benzamide
CID 4128171
2-Amino-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 3694323
5-(4-chlorophenyl)-N,N-dimethyl-1,3,4-oxadiazol-2-amine
CID 1487943
5-(4-fluorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine
CID 1516852
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 4531090
4-chloro-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 691499
4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 805087
N-(3,4-dihydro-2H-pyrrol-5-yl)-5-phenyl-1,3,4-oxadiazol-2-amine
CID 2123280
1-[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-cyclohexylurea
CID 2444737
4-acetyl-N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4456705

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine (CID 658858) is 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine is Clc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is WTJBFLDUSUCDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c15-11-7-5-10(6-8-11)13-18-19-14(20-13)17-12-4-2-1-3-9-16-12/h5-8H,1-4,9H2,(H,16,17,19).
What are the key properties of 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine?
5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 290.75 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 658858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).