(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide

C17H25N7O2 — CID 154818588

IUPAC(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)NCc2nc(-c3cnccn3)n[nH]2)CC[C@@H]1N
InChIInChI=1S/C17H25N7O2/c1-2-7-26-14-8-11(3-4-12(14)18)17(25)21-10-15-22-16(24-23-15)13-9-19-5-6-20-13/h5-6,9,11-12,14H,2-4,7-8,10,18H2,1H3,(H,21,25)(H,22,23,24)/t11-,12-,14-/m0/s1
InChIKeyIXSBWQJIPOIPNT-OBJOEFQTSA-N
MW359.43 g/mol
LogP0.80
Rot. Bonds7

About (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide

(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 154818588) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
PubChem CID154818588
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)NCc2nc(-c3cnccn3)n[nH]2)CC[C@@H]1N
InChIInChI=1S/C17H25N7O2/c1-2-7-26-14-8-11(3-4-12(14)18)17(25)21-10-15-22-16(24-23-15)13-9-19-5-6-20-13/h5-6,9,11-12,14H,2-4,7-8,10,18H2,1H3,(H,21,25)(H,22,23,24)/t11-,12-,14-/m0/s1
InChIKeyIXSBWQJIPOIPNT-OBJOEFQTSA-N
XLogP0.80
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784
(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154820834
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride
CID 166599114
(1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 163334035
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 163334296
acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155939621
(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
CID 155939771
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 155940694
2-[[(2S)-oxan-2-yl]methoxy]-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 99972011
acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155937882
2-(oxan-2-ylmethoxy)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 86284175
(1S,3R,4R)-4-amino-3-propoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide;hydrochloride
CID 163334574

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of (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) is (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide is CCCO[C@H]1C[C@@H](C(=O)NCc2nc(-c3cnccn3)n[nH]2)CC[C@@H]1N.
What is the InChIKey of (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is IXSBWQJIPOIPNT-OBJOEFQTSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-2-7-26-14-8-11(3-4-12(14)18)17(25)21-10-15-22-16(24-23-15)13-9-19-5-6-20-13/h5-6,9,11-12,14H,2-4,7-8,10,18H2,1H3,(H,21,25)(H,22,23,24)/t11-,12-,14-/m0/s1.
What are the key properties of (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide?
(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154818588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).