N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide

C23H33N5O2 — CID 123922986

IUPACN-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide
SMILESC=CC(=CC)N(C(=O)Cn1cncn1)C(C(=O)NC1CCCCC1)C(C=C)=C(C)C
InChIInChI=1S/C23H33N5O2/c1-6-19(7-2)28(21(29)14-27-16-24-15-25-27)22(20(8-3)17(4)5)23(30)26-18-12-10-9-11-13-18/h6-8,15-16,18,22H,1,3,9-14H2,2,4-5H3,(H,26,30)
InChIKeyVYDSQFDVZKROQQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.54
Rot. Bonds9

About N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide

N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide (PubChem CID 123922986) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide.

Molecular Properties

Compound NameN-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide
PubChem CID123922986
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC NameN-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide
SMILESC=CC(=CC)N(C(=O)Cn1cncn1)C(C(=O)NC1CCCCC1)C(C=C)=C(C)C
InChIInChI=1S/C23H33N5O2/c1-6-19(7-2)28(21(29)14-27-16-24-15-25-27)22(20(8-3)17(4)5)23(30)26-18-12-10-9-11-13-18/h6-8,15-16,18,22H,1,3,9-14H2,2,4-5H3,(H,26,30)
InChIKeyVYDSQFDVZKROQQ-UHFFFAOYSA-N
XLogP3.54
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide?
The IUPAC name of N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide (CID 123922986) is N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide.
What is the SMILES notation for N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide?
The canonical SMILES for N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide is C=CC(=CC)N(C(=O)Cn1cncn1)C(C(=O)NC1CCCCC1)C(C=C)=C(C)C.
What is the InChIKey of N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide?
The InChIKey is VYDSQFDVZKROQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-6-19(7-2)28(21(29)14-27-16-24-15-25-27)22(20(8-3)17(4)5)23(30)26-18-12-10-9-11-13-18/h6-8,15-16,18,22H,1,3,9-14H2,2,4-5H3,(H,26,30).
What are the key properties of N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide?
N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide has a molecular weight of 411.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-ethenyl-4-methyl-2-[penta-1,3-dien-3-yl-[2-(1,2,4-triazol-1-yl)acetyl]amino]pent-3-enamide is sourced from PubChem (CID 123922986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).