1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide

C20H25N7O — CID 98256590

IUPAC1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide
SMILESNC1CCC(n2cc(C(=O)N[C@H](Cn3ccnc3)c3ccccc3)nn2)CC1
InChIInChI=1S/C20H25N7O/c21-16-6-8-17(9-7-16)27-13-19(24-25-27)20(28)23-18(12-26-11-10-22-14-26)15-4-2-1-3-5-15/h1-5,10-11,13-14,16-18H,6-9,12,21H2,(H,23,28)/t16?,17?,18-/m1/s1
InChIKeyOWPPZJKABVJJPZ-DAWZGUTISA-N
MW379.47 g/mol
LogP2.09
Rot. Bonds6

About 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide

1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide (PubChem CID 98256590) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide
PubChem CID98256590
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide
SMILESNC1CCC(n2cc(C(=O)N[C@H](Cn3ccnc3)c3ccccc3)nn2)CC1
InChIInChI=1S/C20H25N7O/c21-16-6-8-17(9-7-16)27-13-19(24-25-27)20(28)23-18(12-26-11-10-22-14-26)15-4-2-1-3-5-15/h1-5,10-11,13-14,16-18H,6-9,12,21H2,(H,23,28)/t16?,17?,18-/m1/s1
InChIKeyOWPPZJKABVJJPZ-DAWZGUTISA-N
XLogP2.09
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-imidazol-1-yl-1-phenylethyl)indolizine-3-carboxamide
CID 162635076
2-(4-amino-2-methylpyrrolidin-1-yl)-N-(2-imidazol-1-yl-1-phenylethyl)-2-oxoacetamide
CID 154843659
N-(2-imidazol-1-yl-1-phenylethyl)-4-pyridin-4-ylbenzamide
CID 68512339
ethane;N-(2-imidazol-1-yl-1-phenylethyl)-4-phenylbenzamide
CID 161441611
1-(4-aminocyclohexyl)-N-[(1R)-1-imidazo[1,2-a]pyrimidin-2-ylpropyl]triazole-4-carboxamide
CID 98308001
N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
CID 126429651
1-(cyclohexylmethyl)-N-(1-phenyl-2-pyrazol-1-ylethyl)triazole-4-carboxamide
CID 56706408
N-(2-imidazol-1-yl-1-phenylethyl)oxolane-2-carboxamide
CID 45178755
N-[(1R)-2-imidazol-1-yl-1-phenylethyl]-3-methylfuran-2-carboxamide
CID 95197180
1-(4-aminocyclohexyl)-N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 98370670
1-(4-aminocyclohexyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 70783332
N-(2-imidazol-1-yl-1-phenylethyl)-2H-benzotriazole-5-carboxamide
CID 77089106

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide (CID 98256590) is 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide is NC1CCC(n2cc(C(=O)N[C@H](Cn3ccnc3)c3ccccc3)nn2)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide?
The InChIKey is OWPPZJKABVJJPZ-DAWZGUTISA-N. The full InChI is InChI=1S/C20H25N7O/c21-16-6-8-17(9-7-16)27-13-19(24-25-27)20(28)23-18(12-26-11-10-22-14-26)15-4-2-1-3-5-15/h1-5,10-11,13-14,16-18H,6-9,12,21H2,(H,23,28)/t16?,17?,18-/m1/s1.
What are the key properties of 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide has a molecular weight of 379.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide is sourced from PubChem (CID 98256590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).