cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine

C13H23N3S — CID 124681069

IUPACcis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine
SMILESCCS[C@@H]1CCC[C@@H]1NCCCn1ccnc1
InChIInChI=1S/C13H23N3S/c1-2-17-13-6-3-5-12(13)15-7-4-9-16-10-8-14-11-16/h8,10-13,15H,2-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyATQCPKJYYGGPLX-QWHCGFSZSA-N
MW253.41 g/mol
LogP2.54
Rot. Bonds7

About cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine

cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine (PubChem CID 124681069) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine
PubChem CID124681069
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Namecis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine
SMILESCCS[C@@H]1CCC[C@@H]1NCCCn1ccnc1
InChIInChI=1S/C13H23N3S/c1-2-17-13-6-3-5-12(13)15-7-4-9-16-10-8-14-11-16/h8,10-13,15H,2-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyATQCPKJYYGGPLX-QWHCGFSZSA-N
XLogP2.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.54
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

cis-(1S,2R)-2-ethylsulfanyl-N-(2-imidazol-1-ylethyl)cyclohexan-1-amine
CID 99829754
N-(3-imidazol-1-ylpropyl)-2-methylsulfonylcyclopentan-1-amine
CID 65046461
N-(3-imidazol-1-ylpropyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 43392168
cis-(1R,2S)-N-(3-imidazol-1-ylpropyl)-2-pyrazol-1-ylcyclohexan-1-amine
CID 99622517
N-(3-imidazol-1-ylpropyl)-1,3-dimethylpiperidin-4-amine
CID 115704910
N-(1-cyclobutylethyl)-3-imidazol-1-ylpropan-1-amine
CID 115704905
N-(3-imidazol-1-ylpropyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 61494653
N-(3-imidazol-1-ylpropyl)oxan-4-amine
CID 43608608
3-cyclopentyl-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 114136924
N'-(3-imidazol-1-ylpropyl)-N-propylethane-1,2-diamine
CID 53216159
N-(4-imidazol-1-ylbutyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 61071274
2,2-diethyl-N-(3-imidazol-1-ylpropyl)oxan-4-amine
CID 83033681

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine?
The IUPAC name of cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine (CID 124681069) is cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine?
The canonical SMILES for cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine is CCS[C@@H]1CCC[C@@H]1NCCCn1ccnc1.
What is the InChIKey of cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine?
The InChIKey is ATQCPKJYYGGPLX-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H23N3S/c1-2-17-13-6-3-5-12(13)15-7-4-9-16-10-8-14-11-16/h8,10-13,15H,2-7,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine?
cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-ethylsulfanyl-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine is sourced from PubChem (CID 124681069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).