N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H23ClN4O3S — CID 4884445

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23ClN4O3S/c1-14(22(29)25-15-10-11-19-20(12-15)31-13-30-19)32-23-27-26-21(17-8-4-5-9-18(17)24)28(23)16-6-2-3-7-16/h4-5,8-12,14,16H,2-3,6-7,13H2,1H3,(H,25,29)
InChIKeyQQTNVMKHAIJLDS-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.56
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 4884445) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4884445
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23ClN4O3S/c1-14(22(29)25-15-10-11-19-20(12-15)31-13-30-19)32-23-27-26-21(17-8-4-5-9-18(17)24)28(23)16-6-2-3-7-16/h4-5,8-12,14,16H,2-3,6-7,13H2,1H3,(H,25,29)
InChIKeyQQTNVMKHAIJLDS-UHFFFAOYSA-N
XLogP5.56
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40834438
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41157038
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 42980688
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 40672630
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42981298
(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40812864
N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774489
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 42975706
2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 41210615
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8723221
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 41167710

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 4884445) is N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QQTNVMKHAIJLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-14(22(29)25-15-10-11-19-20(12-15)31-13-30-19)32-23-27-26-21(17-8-4-5-9-18(17)24)28(23)16-6-2-3-7-16/h4-5,8-12,14,16H,2-3,6-7,13H2,1H3,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 470.98 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 4884445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).