(1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride

C14H26ClN5O2S — CID 163334035

IUPAC(1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCCSc2cn[nH]n2)CC[C@H]1N.Cl
InChIInChI=1S/C14H25N5O2S.ClH/c1-2-6-21-12-8-10(3-4-11(12)15)14(20)16-5-7-22-13-9-17-19-18-13;/h9-12H,2-8,15H2,1H3,(H,16,20)(H,17,18,19);1H/t10-,11+,12+;/m0./s1
InChIKeyQTCBWFADVUOBET-YBWCDFGXSA-N
MW363.92 g/mol
LogP1.36
Rot. Bonds8

About (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 163334035) has the molecular formula C14H26ClN5O2S and a molecular weight of 363.92 g/mol. Its IUPAC name is (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID163334035
Molecular FormulaC14H26ClN5O2S
Molecular Weight363.92 g/mol
Exact Mass363.15
IUPAC Name(1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCCSc2cn[nH]n2)CC[C@H]1N.Cl
InChIInChI=1S/C14H25N5O2S.ClH/c1-2-6-21-12-8-10(3-4-11(12)15)14(20)16-5-7-22-13-9-17-19-18-13;/h9-12H,2-8,15H2,1H3,(H,16,20)(H,17,18,19);1H/t10-,11+,12+;/m0./s1
InChIKeyQTCBWFADVUOBET-YBWCDFGXSA-N
XLogP1.36
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.92
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706
(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784
(1S,3R,4R)-4-amino-N-[2-(2-methoxyphenyl)ethyl]-3-propoxycyclohexane-1-carboxamide;hydrochloride
CID 155972383
(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 154818588
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 155940694
(1S,3R,4R)-4-amino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propoxycyclohexane-1-carboxamide
CID 155498616
(1S,3R,4R)-4-amino-3-propoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide;hydrochloride
CID 163334574
(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
CID 155939771
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 163334296
acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155937882
1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide
CID 70733358
ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate
CID 50962383

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride (CID 163334035) is (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride is CCCO[C@@H]1C[C@@H](C(=O)NCCSc2cn[nH]n2)CC[C@H]1N.Cl.
What is the InChIKey of (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is QTCBWFADVUOBET-YBWCDFGXSA-N. The full InChI is InChI=1S/C14H25N5O2S.ClH/c1-2-6-21-12-8-10(3-4-11(12)15)14(20)16-5-7-22-13-9-17-19-18-13;/h9-12H,2-8,15H2,1H3,(H,16,20)(H,17,18,19);1H/t10-,11+,12+;/m0./s1.
What are the key properties of (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 363.92 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 163334035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).