2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide

C24H29N5OS2 — CID 16586652

IUPAC2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
SMILESCC1CCN(c2nnc(SCC(=O)NC(c3ccccc3)c3cccs3)n2C2CC2)CC1
InChIInChI=1S/C24H29N5OS2/c1-17-11-13-28(14-12-17)23-26-27-24(29(23)19-9-10-19)32-16-21(30)25-22(20-8-5-15-31-20)18-6-3-2-4-7-18/h2-8,15,17,19,22H,9-14,16H2,1H3,(H,25,30)
InChIKeySEJCZSFKSXVRAR-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.91
Rot. Bonds8

About 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 16586652) has the molecular formula C24H29N5OS2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID16586652
Molecular FormulaC24H29N5OS2
Molecular Weight467.66 g/mol
Exact Mass467.18
IUPAC Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
SMILESCC1CCN(c2nnc(SCC(=O)NC(c3ccccc3)c3cccs3)n2C2CC2)CC1
InChIInChI=1S/C24H29N5OS2/c1-17-11-13-28(14-12-17)23-26-27-24(29(23)19-9-10-19)32-16-21(30)25-22(20-8-5-15-31-20)18-6-3-2-4-7-18/h2-8,15,17,19,22H,9-14,16H2,1H3,(H,25,30)
InChIKeySEJCZSFKSXVRAR-UHFFFAOYSA-N
XLogP4.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 17455496
N-benzyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586445
N-(2-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586417
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40795654
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 55485678
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40986235
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8569723
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 24601705
N-(3-chloro-4-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586421
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 16604327
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 52505836
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231123

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide (CID 16586652) is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide is CC1CCN(c2nnc(SCC(=O)NC(c3ccccc3)c3cccs3)n2C2CC2)CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is SEJCZSFKSXVRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS2/c1-17-11-13-28(14-12-17)23-26-27-24(29(23)19-9-10-19)32-16-21(30)25-22(20-8-5-15-31-20)18-6-3-2-4-7-18/h2-8,15,17,19,22H,9-14,16H2,1H3,(H,25,30).
What are the key properties of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 467.66 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 16586652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).