(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H20N4O4S2 — CID 2589223

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C20H20N4O4S2/c1-3-26-15-7-5-4-6-14(15)22-19-23-24-20(30-19)29-12(2)18(25)21-13-8-9-16-17(10-13)28-11-27-16/h4-10,12H,3,11H2,1-2H3,(H,21,25)(H,22,23)/t12-/m0/s1
InChIKeyIGQCVOFGIYGEDR-LBPRGKRZSA-N
MW444.54 g/mol
LogP4.53
Rot. Bonds8

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 2589223) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID2589223
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C20H20N4O4S2/c1-3-26-15-7-5-4-6-14(15)22-19-23-24-20(30-19)29-12(2)18(25)21-13-8-9-16-17(10-13)28-11-27-16/h4-10,12H,3,11H2,1-2H3,(H,21,25)(H,22,23)/t12-/m0/s1
InChIKeyIGQCVOFGIYGEDR-LBPRGKRZSA-N
XLogP4.53
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41093132
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 42931763
N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46618037
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418907
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
N-(1,3-benzodioxol-5-yl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4264328
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589219
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613940
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2460022
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2371507
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2474724
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41014315

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 2589223) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is IGQCVOFGIYGEDR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-3-26-15-7-5-4-6-14(15)22-19-23-24-20(30-19)29-12(2)18(25)21-13-8-9-16-17(10-13)28-11-27-16/h4-10,12H,3,11H2,1-2H3,(H,21,25)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 444.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2589223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).