N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine

C14H18N2OS — CID 62577459

IUPACN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
SMILESc1ccc2oc(SCCNC3CCCC3)nc2c1
InChIInChI=1S/C14H18N2OS/c1-2-6-11(5-1)15-9-10-18-14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8,11,15H,1-2,5-6,9-10H2
InChIKeyDOHKDWYAWNXJRF-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.45
Rot. Bonds5

About N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine

N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine (PubChem CID 62577459) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
PubChem CID62577459
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
SMILESc1ccc2oc(SCCNC3CCCC3)nc2c1
InChIInChI=1S/C14H18N2OS/c1-2-6-11(5-1)15-9-10-18-14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8,11,15H,1-2,5-6,9-10H2
InChIKeyDOHKDWYAWNXJRF-UHFFFAOYSA-N
XLogP3.45
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
CID 62577042
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine
CID 115306743
2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole
CID 86109288
N-(2-pyrimidin-2-ylsulfanylethyl)cyclopentanamine
CID 62576130
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
CID 555647
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine?
The IUPAC name of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine (CID 62577459) is N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine.
What is the SMILES notation for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine?
The canonical SMILES for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine is c1ccc2oc(SCCNC3CCCC3)nc2c1.
What is the InChIKey of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine?
The InChIKey is DOHKDWYAWNXJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-6-11(5-1)15-9-10-18-14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8,11,15H,1-2,5-6,9-10H2.
What are the key properties of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine?
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine has a molecular weight of 262.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine is sourced from PubChem (CID 62577459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).