(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide

C13H14N2O3S2 — CID 9454338

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
SMILESC[C@H](SC1=NCCS1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O3S2/c1-8(20-13-14-4-5-19-13)12(16)15-9-2-3-10-11(6-9)18-7-17-10/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyVXJRFEHMPQJIDY-QMMMGPOBSA-N
MW310.40 g/mol
LogP2.58
Rot. Bonds3

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide (PubChem CID 9454338) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
PubChem CID9454338
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
SMILESC[C@H](SC1=NCCS1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O3S2/c1-8(20-13-14-4-5-19-13)12(16)15-9-2-3-10-11(6-9)18-7-17-10/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyVXJRFEHMPQJIDY-QMMMGPOBSA-N
XLogP2.58
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-pyridin-4-ylpropanamide
CID 23830370
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 17403739
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 26726601
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
(2R)-N-(4-cyanophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454380
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide
CID 9454357
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458641
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide (CID 9454338) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide is C[C@H](SC1=NCCS1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide?
The InChIKey is VXJRFEHMPQJIDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-8(20-13-14-4-5-19-13)12(16)15-9-2-3-10-11(6-9)18-7-17-10/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide has a molecular weight of 310.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 9454338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).