2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide

C22H29N5OS3 — CID 112763596

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
SMILESCCn1c(SCC(=O)NCC(c2cccs2)N2CCC(C)CC2)nnc1-c1cccs1
InChIInChI=1S/C22H29N5OS3/c1-3-27-21(19-7-5-13-30-19)24-25-22(27)31-15-20(28)23-14-17(18-6-4-12-29-18)26-10-8-16(2)9-11-26/h4-7,12-13,16-17H,3,8-11,14-15H2,1-2H3,(H,23,28)
InChIKeyMUKAYFBFPWJQKY-UHFFFAOYSA-N
MW475.71 g/mol
LogP4.77
Rot. Bonds9

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide (PubChem CID 112763596) has the molecular formula C22H29N5OS3 and a molecular weight of 475.71 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
PubChem CID112763596
Molecular FormulaC22H29N5OS3
Molecular Weight475.71 g/mol
Exact Mass475.15
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
SMILESCCn1c(SCC(=O)NCC(c2cccs2)N2CCC(C)CC2)nnc1-c1cccs1
InChIInChI=1S/C22H29N5OS3/c1-3-27-21(19-7-5-13-30-19)24-25-22(27)31-15-20(28)23-14-17(18-6-4-12-29-18)26-10-8-16(2)9-11-26/h4-7,12-13,16-17H,3,8-11,14-15H2,1-2H3,(H,23,28)
InChIKeyMUKAYFBFPWJQKY-UHFFFAOYSA-N
XLogP4.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
CID 60551977
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 17496137
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 1155250
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1155251
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 8521867
N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1442388
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 86935717
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide
CID 119830777

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide (CID 112763596) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide is CCn1c(SCC(=O)NCC(c2cccs2)N2CCC(C)CC2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The InChIKey is MUKAYFBFPWJQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS3/c1-3-27-21(19-7-5-13-30-19)24-25-22(27)31-15-20(28)23-14-17(18-6-4-12-29-18)26-10-8-16(2)9-11-26/h4-7,12-13,16-17H,3,8-11,14-15H2,1-2H3,(H,23,28).
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide has a molecular weight of 475.71 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 112763596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).