N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide

C19H25N5O2S — CID 42397518

IUPACN-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(C2CCC(NC(=O)/C=C/c3cccs3)CC2)nn1
InChIInChI=1S/C19H25N5O2S/c1-13(2)20-19(26)17-12-24(23-22-17)15-7-5-14(6-8-15)21-18(25)10-9-16-4-3-11-27-16/h3-4,9-15H,5-8H2,1-2H3,(H,20,26)(H,21,25)/b10-9+
InChIKeyYWZMSSILNBYCSN-MDZDMXLPSA-N
MW387.51 g/mol
LogP2.79
Rot. Bonds6

About N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide

N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide (PubChem CID 42397518) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide
PubChem CID42397518
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC NameN-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(C2CCC(NC(=O)/C=C/c3cccs3)CC2)nn1
InChIInChI=1S/C19H25N5O2S/c1-13(2)20-19(26)17-12-24(23-22-17)15-7-5-14(6-8-15)21-18(25)10-9-16-4-3-11-27-16/h3-4,9-15H,5-8H2,1-2H3,(H,20,26)(H,21,25)/b10-9+
InChIKeyYWZMSSILNBYCSN-MDZDMXLPSA-N
XLogP2.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide?
The IUPAC name of N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide (CID 42397518) is N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide.
What is the SMILES notation for N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide?
The canonical SMILES for N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide is CC(C)NC(=O)c1cn(C2CCC(NC(=O)/C=C/c3cccs3)CC2)nn1.
What is the InChIKey of N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide?
The InChIKey is YWZMSSILNBYCSN-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-13(2)20-19(26)17-12-24(23-22-17)15-7-5-14(6-8-15)21-18(25)10-9-16-4-3-11-27-16/h3-4,9-15H,5-8H2,1-2H3,(H,20,26)(H,21,25)/b10-9+.
What are the key properties of N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide?
N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide is sourced from PubChem (CID 42397518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).