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

C16H27N5OS — CID 121498778

IUPACN-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(C)(C)C)nnc1C1CCNCC1
InChIInChI=1S/C16H27N5OS/c1-5-10-21-14(12-6-8-17-9-7-12)19-20-15(21)23-11-13(22)18-16(2,3)4/h5,12,17H,1,6-11H2,2-4H3,(H,18,22)
InChIKeyBLRQIAOHWNWYGG-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.94
Rot. Bonds6

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

N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 121498778) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID121498778
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC NameN-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(C)(C)C)nnc1C1CCNCC1
InChIInChI=1S/C16H27N5OS/c1-5-10-21-14(12-6-8-17-9-7-12)19-20-15(21)23-11-13(22)18-16(2,3)4/h5,12,17H,1,6-11H2,2-4H3,(H,18,22)
InChIKeyBLRQIAOHWNWYGG-UHFFFAOYSA-N
XLogP1.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 24573707
(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride
CID 154905547
N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29311141
N-tert-butyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234598
N-cyclohexyl-2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17264614
N-cyclohexyl-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2603096
(2S)-N-cyclopentyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126438872
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 24573708
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17419411
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2603013
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 121498778) is N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(C)(C)C)nnc1C1CCNCC1.
What is the InChIKey of N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BLRQIAOHWNWYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-5-10-21-14(12-6-8-17-9-7-12)19-20-15(21)23-11-13(22)18-16(2,3)4/h5,12,17H,1,6-11H2,2-4H3,(H,18,22).
What are the key properties of N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 337.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 121498778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).