(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide

C24H19N5O4S — CID 41084100

IUPAC(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19N5O4S/c25-23(31)26-22(30)20(15-7-3-1-4-8-15)34-24-28-27-21(29(24)17-9-5-2-6-10-17)16-11-12-18-19(13-16)33-14-32-18/h1-13,20H,14H2,(H3,25,26,30,31)/t20-/m0/s1
InChIKeyYIOCXSPVUKNCAR-FQEVSTJZSA-N
MW473.51 g/mol
LogP3.69
Rot. Bonds6

About (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide

(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide (PubChem CID 41084100) has the molecular formula C24H19N5O4S and a molecular weight of 473.51 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide
PubChem CID41084100
Molecular FormulaC24H19N5O4S
Molecular Weight473.51 g/mol
Exact Mass473.12
IUPAC Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19N5O4S/c25-23(31)26-22(30)20(15-7-3-1-4-8-15)34-24-28-27-21(29(24)17-9-5-2-6-10-17)16-11-12-18-19(13-16)33-14-32-18/h1-13,20H,14H2,(H3,25,26,30,31)/t20-/m0/s1
InChIKeyYIOCXSPVUKNCAR-FQEVSTJZSA-N
XLogP3.69
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
N-[2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16569827
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 4819558
(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 41104114
1-(azepan-1-yl)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3931610
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2086115
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25414674
butyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2617927
1-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 41208142
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 41156695
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 98418480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide (CID 41084100) is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide is NC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide?
The InChIKey is YIOCXSPVUKNCAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19N5O4S/c25-23(31)26-22(30)20(15-7-3-1-4-8-15)34-24-28-27-21(29(24)17-9-5-2-6-10-17)16-11-12-18-19(13-16)33-14-32-18/h1-13,20H,14H2,(H3,25,26,30,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide?
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide has a molecular weight of 473.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide is sourced from PubChem (CID 41084100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).