4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide

C21H24N6O2 — CID 53379268

IUPAC4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccc(C(N)=O)cc3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C21H24N6O2/c22-13-21(10-11-21)27-12-17(25-26-27)18(14-4-2-1-3-5-14)24-20(29)16-8-6-15(7-9-16)19(23)28/h6-9,12,14,18H,1-5,10-11H2,(H2,23,28)(H,24,29)/t18-/m0/s1
InChIKeySSWBIQKQUIJSPH-SFHVURJKSA-N
MW392.46 g/mol
LogP2.44
Rot. Bonds6

About 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide

4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide (PubChem CID 53379268) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide
PubChem CID53379268
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccc(C(N)=O)cc3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C21H24N6O2/c22-13-21(10-11-21)27-12-17(25-26-27)18(14-4-2-1-3-5-14)24-20(29)16-8-6-15(7-9-16)19(23)28/h6-9,12,14,18H,1-5,10-11H2,(H2,23,28)(H,24,29)/t18-/m0/s1
InChIKeySSWBIQKQUIJSPH-SFHVURJKSA-N
XLogP2.44
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide
CID 53377644
N-[(2S)-2-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-3-methylbutan-2-yl]benzamide
CID 16090559
N-[(1S)-1-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-1-cyclohexylethyl]benzamide
CID 16090561
(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
CID 131955087
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-5-phenylthiophene-3-carboxamide
CID 71450701
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide
CID 53377641
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-sulfamoylbenzamide
CID 53377643
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide
CID 53377646
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide
CID 53377752
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53377976
4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53378078
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide
CID 53378082

Frequently Asked Questions

What is the IUPAC name of 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide (CID 53379268) is 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide is N#CC1(n2cc([C@@H](NC(=O)c3ccc(C(N)=O)cc3)C3CCCCC3)nn2)CC1.
What is the InChIKey of 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide?
The InChIKey is SSWBIQKQUIJSPH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O2/c22-13-21(10-11-21)27-12-17(25-26-27)18(14-4-2-1-3-5-14)24-20(29)16-8-6-15(7-9-16)19(23)28/h6-9,12,14,18H,1-5,10-11H2,(H2,23,28)(H,24,29)/t18-/m0/s1.
What are the key properties of 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide?
4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 53379268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).