(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C23H21N5O4S — CID 41142462

IUPAC(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C23H21N5O4S/c1-14-10-20(27-32-14)24-22(29)15(2)33-23-26-25-21(17-6-4-3-5-7-17)28(23)12-16-8-9-18-19(11-16)31-13-30-18/h3-11,15H,12-13H2,1-2H3,(H,24,27,29)/t15-/m0/s1
InChIKeyOHVRZKUMCWAUAL-HNNXBMFYSA-N
MW463.52 g/mol
LogP4.14
Rot. Bonds7

About (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 41142462) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID41142462
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C23H21N5O4S/c1-14-10-20(27-32-14)24-22(29)15(2)33-23-26-25-21(17-6-4-3-5-7-17)28(23)12-16-8-9-18-19(11-16)31-13-30-18/h3-11,15H,12-13H2,1-2H3,(H,24,27,29)/t15-/m0/s1
InChIKeyOHVRZKUMCWAUAL-HNNXBMFYSA-N
XLogP4.14
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide with MolForge

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Related Compounds

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(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
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2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
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2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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CID 7370139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 41142462) is (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)no1.
What is the InChIKey of (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is OHVRZKUMCWAUAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-14-10-20(27-32-14)24-22(29)15(2)33-23-26-25-21(17-6-4-3-5-7-17)28(23)12-16-8-9-18-19(11-16)31-13-30-18/h3-11,15H,12-13H2,1-2H3,(H,24,27,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 463.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 41142462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).