2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine

C14H18N2OS — CID 79999711

IUPAC2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(CSCC3CCCC3)nc12
InChIInChI=1S/C14H18N2OS/c15-11-6-3-7-12-14(11)16-13(17-12)9-18-8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9,15H2
InChIKeyJCIWIXFKLJXQFZ-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.83
Rot. Bonds4

About 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine

2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine (PubChem CID 79999711) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine
PubChem CID79999711
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(CSCC3CCCC3)nc12
InChIInChI=1S/C14H18N2OS/c15-11-6-3-7-12-14(11)16-13(17-12)9-18-8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9,15H2
InChIKeyJCIWIXFKLJXQFZ-UHFFFAOYSA-N
XLogP3.83
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine 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

2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine
CID 103288347
2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]cyclohexan-1-ol
CID 102631592
2-[(2-ethylpiperidin-1-yl)methyl]-1,3-benzoxazol-4-amine
CID 79995284
3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol
CID 79998202
2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79996226
2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
CID 79997794
2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazol-4-amine
CID 79999709
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione
CID 79996159
2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-1,3-benzoxazol-4-amine
CID 79999662
2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79999898
2-(4-cyclopentylpiperazin-1-yl)-1,3-benzoxazol-4-amine
CID 79882571
2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79995382

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine (CID 79999711) is 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine is Nc1cccc2oc(CSCC3CCCC3)nc12.
What is the InChIKey of 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine?
The InChIKey is JCIWIXFKLJXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c15-11-6-3-7-12-14(11)16-13(17-12)9-18-8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9,15H2.
What are the key properties of 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine?
2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine has a molecular weight of 262.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfanylmethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79999711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).