(3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine

C31H35N3O — CID 143807888

IUPAC(3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine
SMILESCC(NC1CCC[C@H](c2ccc(-c3noc(C4CCCC4)n3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C31H35N3O/c1-21(28-15-7-11-23-8-4-5-14-29(23)28)32-27-13-6-12-26(20-27)22-16-18-24(19-17-22)30-33-31(35-34-30)25-9-2-3-10-25/h4-5,7-8,11,14-19,21,25-27,32H,2-3,6,9-10,12-13,20H2,1H3/t21?,26-,27?/m0/s1
InChIKeyPZWAFCBWCWXWJP-NGRVGSHDSA-N
MW465.64 g/mol
LogP7.92
Rot. Bonds6

About (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine

(3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine (PubChem CID 143807888) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine
PubChem CID143807888
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name(3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine
SMILESCC(NC1CCC[C@H](c2ccc(-c3noc(C4CCCC4)n3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C31H35N3O/c1-21(28-15-7-11-23-8-4-5-14-29(23)28)32-27-13-6-12-26(20-27)22-16-18-24(19-17-22)30-33-31(35-34-30)25-9-2-3-10-25/h4-5,7-8,11,14-19,21,25-27,32H,2-3,6,9-10,12-13,20H2,1H3/t21?,26-,27?/m0/s1
InChIKeyPZWAFCBWCWXWJP-NGRVGSHDSA-N
XLogP7.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine?
The IUPAC name of (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine (CID 143807888) is (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine.
What is the SMILES notation for (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine?
The canonical SMILES for (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine is CC(NC1CCC[C@H](c2ccc(-c3noc(C4CCCC4)n3)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine?
The InChIKey is PZWAFCBWCWXWJP-NGRVGSHDSA-N. The full InChI is InChI=1S/C31H35N3O/c1-21(28-15-7-11-23-8-4-5-14-29(23)28)32-27-13-6-12-26(20-27)22-16-18-24(19-17-22)30-33-31(35-34-30)25-9-2-3-10-25/h4-5,7-8,11,14-19,21,25-27,32H,2-3,6,9-10,12-13,20H2,1H3/t21?,26-,27?/m0/s1.
What are the key properties of (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine?
(3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine has a molecular weight of 465.64 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine is sourced from PubChem (CID 143807888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).