4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide

C22H26N6O2 — CID 53378078

IUPAC4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C22H26N6O2/c1-15(29)24-18-9-7-17(8-10-18)21(30)25-20(16-5-3-2-4-6-16)19-13-28(27-26-19)22(14-23)11-12-22/h7-10,13,16,20H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t20-/m0/s1
InChIKeyCCYBXAPFPVSGDU-FQEVSTJZSA-N
MW406.49 g/mol
LogP3.30
Rot. Bonds6

About 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide

4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide (PubChem CID 53378078) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
PubChem CID53378078
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C22H26N6O2/c1-15(29)24-18-9-7-17(8-10-18)21(30)25-20(16-5-3-2-4-6-16)19-13-28(27-26-19)22(14-23)11-12-22/h7-10,13,16,20H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t20-/m0/s1
InChIKeyCCYBXAPFPVSGDU-FQEVSTJZSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The IUPAC name of 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide (CID 53378078) is 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The canonical SMILES for 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide is CC(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1.
What is the InChIKey of 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The InChIKey is CCYBXAPFPVSGDU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15(29)24-18-9-7-17(8-10-18)21(30)25-20(16-5-3-2-4-6-16)19-13-28(27-26-19)22(14-23)11-12-22/h7-10,13,16,20H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t20-/m0/s1.
What are the key properties of 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide is sourced from PubChem (CID 53378078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).