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

C17H20N4O4S2 — CID 41014315

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N4O4S2/c1-10(15(22)19-11-4-5-13-14(7-11)25-9-24-13)26-17-21-20-16(27-17)18-8-12-3-2-6-23-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,20)(H,19,22)/t10-,12-/m0/s1
InChIKeyURGMUHWCFTZSFZ-JQWIXIFHSA-N
MW408.51 g/mol
LogP2.98
Rot. Bonds7

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 41014315) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID41014315
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N4O4S2/c1-10(15(22)19-11-4-5-13-14(7-11)25-9-24-13)26-17-21-20-16(27-17)18-8-12-3-2-6-23-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,20)(H,19,22)/t10-,12-/m0/s1
InChIKeyURGMUHWCFTZSFZ-JQWIXIFHSA-N
XLogP2.98
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9292590
N-(1,3-benzodioxol-5-yl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4264328
(2R)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41023074
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46639681
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639601
N-(2-methylpropyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51258901
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
(2S)-N-(2-cyanophenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9478225
(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51926367
(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51926374
(2R)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51926375
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9453942

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 41014315) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is URGMUHWCFTZSFZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-10(15(22)19-11-4-5-13-14(7-11)25-9-24-13)26-17-21-20-16(27-17)18-8-12-3-2-6-23-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,20)(H,19,22)/t10-,12-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 408.51 g/mol, XLogP of 2.98, 7 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-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 41014315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).