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

C17H22N4O3S2 — CID 51926367

IUPAC(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)Sc1nnc(NC[C@@H]2CCCO2)s1
InChIInChI=1S/C17H22N4O3S2/c1-11(15(22)19-13-7-3-4-8-14(13)23-2)25-17-21-20-16(26-17)18-10-12-6-5-9-24-12/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,12-/m0/s1
InChIKeyRZLCDXSWRLMVSB-RYUDHWBXSA-N
MW394.52 g/mol
LogP3.26
Rot. Bonds8

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

(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 51926367) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID51926367
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)Sc1nnc(NC[C@@H]2CCCO2)s1
InChIInChI=1S/C17H22N4O3S2/c1-11(15(22)19-13-7-3-4-8-14(13)23-2)25-17-21-20-16(26-17)18-10-12-6-5-9-24-12/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,12-/m0/s1
InChIKeyRZLCDXSWRLMVSB-RYUDHWBXSA-N
XLogP3.26
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46639681
(2S)-N-(2-cyanophenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9478225
N-(2-methoxyphenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46626836
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 51190931
(2R)-N-(2-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797669
N-(2-methylpropyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51258901
(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
(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-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51926374
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41014315
N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 18125705
(2R)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41023074

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 51926367) is (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccccc1NC(=O)[C@H](C)Sc1nnc(NC[C@@H]2CCCO2)s1.
What is the InChIKey of (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is RZLCDXSWRLMVSB-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-11(15(22)19-13-7-3-4-8-14(13)23-2)25-17-21-20-16(26-17)18-10-12-6-5-9-24-12/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 394.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 51926367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).