2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide

C22H27N7OS — CID 55705543

IUPAC2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
SMILESCCn1c(SCC(=O)NC2CCN(c3ncccn3)CC2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H27N7OS/c1-3-29-20(17-7-4-6-16(2)14-17)26-27-22(29)31-15-19(30)25-18-8-12-28(13-9-18)21-23-10-5-11-24-21/h4-7,10-11,14,18H,3,8-9,12-13,15H2,1-2H3,(H,25,30)
InChIKeyVDQCINQYUNJCOE-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.94
Rot. Bonds7

About 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide (PubChem CID 55705543) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
PubChem CID55705543
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
SMILESCCn1c(SCC(=O)NC2CCN(c3ncccn3)CC2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H27N7OS/c1-3-29-20(17-7-4-6-16(2)14-17)26-27-22(29)31-15-19(30)25-18-8-12-28(13-9-18)21-23-10-5-11-24-21/h4-7,10-11,14,18H,3,8-9,12-13,15H2,1-2H3,(H,25,30)
InChIKeyVDQCINQYUNJCOE-UHFFFAOYSA-N
XLogP2.94
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide with MolForge

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Related Compounds

N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55690820
N-cyclohexyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500688
N-cyclopropyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519409
2-(3-methylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 110712574
N-cyclohexyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977718
2-[(3-methylphenyl)methylsulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705373
N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1451318
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9244816
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9244827
N-cyclopropyl-2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636323
N-cyclopentyl-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381815
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide (CID 55705543) is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide is CCn1c(SCC(=O)NC2CCN(c3ncccn3)CC2)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide?
The InChIKey is VDQCINQYUNJCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-3-29-20(17-7-4-6-16(2)14-17)26-27-22(29)31-15-19(30)25-18-8-12-28(13-9-18)21-23-10-5-11-24-21/h4-7,10-11,14,18H,3,8-9,12-13,15H2,1-2H3,(H,25,30).
What are the key properties of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide?
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide is sourced from PubChem (CID 55705543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).