2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide

C21H27N5OS — CID 42160894

IUPAC2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nnc(N2CCCCC2)n1C1CC1)c1ccccc1
InChIInChI=1S/C21H27N5OS/c1-2-13-25(17-9-5-3-6-10-17)19(27)16-28-21-23-22-20(26(21)18-11-12-18)24-14-7-4-8-15-24/h2-3,5-6,9-10,18H,1,4,7-8,11-16H2
InChIKeyUNFXTOZAKPBVCD-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.91
Rot. Bonds8

About 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide (PubChem CID 42160894) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
PubChem CID42160894
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nnc(N2CCCCC2)n1C1CC1)c1ccccc1
InChIInChI=1S/C21H27N5OS/c1-2-13-25(17-9-5-3-6-10-17)19(27)16-28-21-23-22-20(26(21)18-11-12-18)24-14-7-4-8-15-24/h2-3,5-6,9-10,18H,1,4,7-8,11-16H2
InChIKeyUNFXTOZAKPBVCD-UHFFFAOYSA-N
XLogP3.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide 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 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide (CID 42160894) is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nnc(N2CCCCC2)n1C1CC1)c1ccccc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is UNFXTOZAKPBVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-2-13-25(17-9-5-3-6-10-17)19(27)16-28-21-23-22-20(26(21)18-11-12-18)24-14-7-4-8-15-24/h2-3,5-6,9-10,18H,1,4,7-8,11-16H2.
What are the key properties of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 397.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 42160894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).