N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H25N5O4S — CID 25332135

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCCC3)n1-c1ccc(C)cc1)OCO2
InChIInChI=1S/C24H25N5O4S/c1-15-5-7-17(8-6-15)29-23(28-9-3-4-10-28)26-27-24(29)34-13-22(31)25-19-12-21-20(32-14-33-21)11-18(19)16(2)30/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,25,31)
InChIKeyQEQHSAPOHQCWDO-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.84
Rot. Bonds7

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 25332135) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID25332135
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCCC3)n1-c1ccc(C)cc1)OCO2
InChIInChI=1S/C24H25N5O4S/c1-15-5-7-17(8-6-15)29-23(28-9-3-4-10-28)26-27-24(29)34-13-22(31)25-19-12-21-20(32-14-33-21)11-18(19)16(2)30/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,25,31)
InChIKeyQEQHSAPOHQCWDO-UHFFFAOYSA-N
XLogP3.84
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17427761
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55541373
N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46608946
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7845648
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
CID 31647723
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 55404282
N-(1-methoxypropan-2-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46610078
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7557553
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 3153092
1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 16565392
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280258

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 25332135) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCCC3)n1-c1ccc(C)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QEQHSAPOHQCWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-15-5-7-17(8-6-15)29-23(28-9-3-4-10-28)26-27-24(29)34-13-22(31)25-19-12-21-20(32-14-33-21)11-18(19)16(2)30/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,25,31).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25332135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).