2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide

C22H31N5O3S — CID 42161313

IUPAC2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c1
InChIInChI=1S/C22H31N5O3S/c1-3-29-17-10-11-19(30-4-2)18(14-17)23-20(28)15-31-22-25-24-21(27(22)16-8-9-16)26-12-6-5-7-13-26/h10-11,14,16H,3-9,12-13,15H2,1-2H3,(H,23,28)
InChIKeyXHWBWGFXJJKBCU-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.13
Rot. Bonds10

About 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide (PubChem CID 42161313) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
PubChem CID42161313
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c1
InChIInChI=1S/C22H31N5O3S/c1-3-29-17-10-11-19(30-4-2)18(14-17)23-20(28)15-31-22-25-24-21(27(22)16-8-9-16)26-12-6-5-7-13-26/h10-11,14,16H,3-9,12-13,15H2,1-2H3,(H,23,28)
InChIKeyXHWBWGFXJJKBCU-UHFFFAOYSA-N
XLogP4.13
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16585998
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 16586392
N-(2-bromophenyl)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586072
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 16586307
N-(4-bromo-2-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46694205
N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36700176
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16586058
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 24591488
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16961429
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591507

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide (CID 42161313) is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c1.
What is the InChIKey of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The InChIKey is XHWBWGFXJJKBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-3-29-17-10-11-19(30-4-2)18(14-17)23-20(28)15-31-22-25-24-21(27(22)16-8-9-16)26-12-6-5-7-13-26/h10-11,14,16H,3-9,12-13,15H2,1-2H3,(H,23,28).
What are the key properties of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide has a molecular weight of 445.59 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide is sourced from PubChem (CID 42161313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).