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

C22H26N6O2 — CID 53379272

IUPAC4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide
SMILESCNC(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C22H26N6O2/c1-24-20(29)16-7-9-17(10-8-16)21(30)25-19(15-5-3-2-4-6-15)18-13-28(27-26-18)22(14-23)11-12-22/h7-10,13,15,19H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t19-/m0/s1
InChIKeyDZCCRQWGHINABQ-IBGZPJMESA-N
MW406.49 g/mol
LogP2.70
Rot. Bonds6

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

4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide (PubChem CID 53379272) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide
PubChem CID53379272
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide
SMILESCNC(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C22H26N6O2/c1-24-20(29)16-7-9-17(10-8-16)21(30)25-19(15-5-3-2-4-6-15)18-13-28(27-26-18)22(14-23)11-12-22/h7-10,13,15,19H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t19-/m0/s1
InChIKeyDZCCRQWGHINABQ-IBGZPJMESA-N
XLogP2.70
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide (CID 53379272) is 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide is CNC(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1.
What is the InChIKey of 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide?
The InChIKey is DZCCRQWGHINABQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N6O2/c1-24-20(29)16-7-9-17(10-8-16)21(30)25-19(15-5-3-2-4-6-15)18-13-28(27-26-18)22(14-23)11-12-22/h7-10,13,15,19H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t19-/m0/s1.
What are the key properties of 4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide?
4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.70, 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]-1-N-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 53379272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).