(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H22N4O3S2 — CID 40968590

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N4O3S2/c1-16(23(29)25-17-9-10-20-21(14-17)31-12-11-30-20)33-24-27-26-22(15-19-8-5-13-32-19)28(24)18-6-3-2-4-7-18/h2-10,13-14,16H,11-12,15H2,1H3,(H,25,29)/t16-/m1/s1
InChIKeyZOOAOYABHOLCCI-MRXNPFEDSA-N
MW478.60 g/mol
LogP4.81
Rot. Bonds7

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40968590) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40968590
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N4O3S2/c1-16(23(29)25-17-9-10-20-21(14-17)31-12-11-30-20)33-24-27-26-22(15-19-8-5-13-32-19)28(24)18-6-3-2-4-7-18/h2-10,13-14,16H,11-12,15H2,1H3,(H,25,29)/t16-/m1/s1
InChIKeyZOOAOYABHOLCCI-MRXNPFEDSA-N
XLogP4.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-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

(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25388217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 665989
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7272654
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41138554
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42968731
(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
N-(oxolan-2-ylmethyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17485614
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2470594

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40968590) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZOOAOYABHOLCCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-16(23(29)25-17-9-10-20-21(14-17)31-12-11-30-20)33-24-27-26-22(15-19-8-5-13-32-19)28(24)18-6-3-2-4-7-18/h2-10,13-14,16H,11-12,15H2,1H3,(H,25,29)/t16-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 478.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40968590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).