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

C19H24N4O5S2 — CID 41249398

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H24N4O5S2/c1-12(18(24)20-9-13-3-4-15-16(7-13)28-11-27-15)29-19-22-21-17(23(19)2)8-14-5-6-30(25,26)10-14/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,20,24)/t12-,14+/m0/s1
InChIKeyDIYYIEMPDDVEFU-GXTWGEPZSA-N
MW452.56 g/mol
LogP1.32
Rot. Bonds7

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41249398) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41249398
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H24N4O5S2/c1-12(18(24)20-9-13-3-4-15-16(7-13)28-11-27-15)29-19-22-21-17(23(19)2)8-14-5-6-30(25,26)10-14/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,20,24)/t12-,14+/m0/s1
InChIKeyDIYYIEMPDDVEFU-GXTWGEPZSA-N
XLogP1.32
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9379856
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 45354657
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2633336
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 46672192
(2S)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9379788
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41188280
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 46627366
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984
N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46627067
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16516680

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41249398) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DIYYIEMPDDVEFU-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-12(18(24)20-9-13-3-4-15-16(7-13)28-11-27-15)29-19-22-21-17(23(19)2)8-14-5-6-30(25,26)10-14/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,20,24)/t12-,14+/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 452.56 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41249398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).