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

C27H24N4O4S — CID 2435307

IUPAC(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H24N4O4S/c1-17(32)20-9-11-22(12-10-20)28-26(33)18(2)36-27-30-29-25(21-6-4-3-5-7-21)31(27)15-19-8-13-23-24(14-19)35-16-34-23/h3-14,18H,15-16H2,1-2H3,(H,28,33)/t18-/m0/s1
InChIKeyFSSZFBNBZYBCGT-SFHVURJKSA-N
MW500.58 g/mol
LogP5.04
Rot. Bonds8

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

(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2435307) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2435307
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H24N4O4S/c1-17(32)20-9-11-22(12-10-20)28-26(33)18(2)36-27-30-29-25(21-6-4-3-5-7-21)31(27)15-19-8-13-23-24(14-19)35-16-34-23/h3-14,18H,15-16H2,1-2H3,(H,28,33)/t18-/m0/s1
InChIKeyFSSZFBNBZYBCGT-SFHVURJKSA-N
XLogP5.04
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(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
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 6485523
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
CID 41260227
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514227
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 41230078
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16503436
N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680776
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2518100
N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42964705
N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785462

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2435307) is (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FSSZFBNBZYBCGT-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-17(32)20-9-11-22(12-10-20)28-26(33)18(2)36-27-30-29-25(21-6-4-3-5-7-21)31(27)15-19-8-13-23-24(14-19)35-16-34-23/h3-14,18H,15-16H2,1-2H3,(H,28,33)/t18-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 500.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2435307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).