N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide

C21H25N5O2 — CID 53379044

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1
InChIInChI=1S/C21H25N5O2/c1-28-17-9-5-8-16(12-17)20(27)23-19(15-6-3-2-4-7-15)18-13-26(25-24-18)21(14-22)10-11-21/h5,8-9,12-13,15,19H,2-4,6-7,10-11H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyFIANZWLZJKAWLC-IBGZPJMESA-N
MW379.46 g/mol
LogP3.35
Rot. Bonds6

About N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide (PubChem CID 53379044) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide
PubChem CID53379044
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1
InChIInChI=1S/C21H25N5O2/c1-28-17-9-5-8-16(12-17)20(27)23-19(15-6-3-2-4-7-15)18-13-26(25-24-18)21(14-22)10-11-21/h5,8-9,12-13,15,19H,2-4,6-7,10-11H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyFIANZWLZJKAWLC-IBGZPJMESA-N
XLogP3.35
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2~{s},4~{s})-1-[4-(Aminomethyl)-3-Methoxy-Phenyl]carbonyl-4-(4-Cyclopropyl-1,2,3-Triazol-1-Yl)-~{n}-[(1~{s},2~{r})-2-Phenylcyclohexyl]pyrrolidine-2-Carboxamide
CID 121488127
N-[4-(5-tert-butyltriazol-1-yl)phenyl]-3-methoxybenzamide
CID 4189088
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]benzamide
CID 44218488
1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622468
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622563
3-methoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 3288452
(2S)-1-[(2S)-2-amino-3-[4-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72165081
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
CID 146680900
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155531857
[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 155537382
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155546465
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 155554542

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide (CID 53379044) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide?
The InChIKey is FIANZWLZJKAWLC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O2/c1-28-17-9-5-8-16(12-17)20(27)23-19(15-6-3-2-4-7-15)18-13-26(25-24-18)21(14-22)10-11-21/h5,8-9,12-13,15,19H,2-4,6-7,10-11H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide has a molecular weight of 379.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide is sourced from PubChem (CID 53379044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).