N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H29N5O2S — CID 2403013

IUPACN-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1C1CCCCC1
InChIInChI=1S/C18H29N5O2S/c1-5-11-23-15(13-9-7-6-8-10-13)21-22-17(23)26-12-14(24)19-16(25)20-18(2,3)4/h5,13H,1,6-12H2,2-4H3,(H2,19,20,24,25)
InChIKeyUYHROCNLEHPOIZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.23
Rot. Bonds6

About N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2403013) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2403013
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC NameN-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1C1CCCCC1
InChIInChI=1S/C18H29N5O2S/c1-5-11-23-15(13-9-7-6-8-10-13)21-22-17(23)26-12-14(24)19-16(25)20-18(2,3)4/h5,13H,1,6-12H2,2-4H3,(H2,19,20,24,25)
InChIKeyUYHROCNLEHPOIZ-UHFFFAOYSA-N
XLogP3.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide 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-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2403013) is N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1C1CCCCC1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UYHROCNLEHPOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-5-11-23-15(13-9-7-6-8-10-13)21-22-17(23)26-12-14(24)19-16(25)20-18(2,3)4/h5,13H,1,6-12H2,2-4H3,(H2,19,20,24,25).
What are the key properties of N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 379.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2403013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).