2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C17H22N4O2S2 — CID 4879529

IUPAC2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(Nc2nnc(SC(C)C(=O)NCC3CCCO3)s2)cc1
InChIInChI=1S/C17H22N4O2S2/c1-11-5-7-13(8-6-11)19-16-20-21-17(25-16)24-12(2)15(22)18-10-14-4-3-9-23-14/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,20)
InChIKeySWOIXDWBCOYTNB-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.37
Rot. Bonds7

About 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 4879529) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID4879529
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(Nc2nnc(SC(C)C(=O)NCC3CCCO3)s2)cc1
InChIInChI=1S/C17H22N4O2S2/c1-11-5-7-13(8-6-11)19-16-20-21-17(25-16)24-12(2)15(22)18-10-14-4-3-9-23-14/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,20)
InChIKeySWOIXDWBCOYTNB-UHFFFAOYSA-N
XLogP3.37
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[[2-(4-methylanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-2-(4-morpholinyl)acetamide
CID 661269
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2438178
2-({5-[(Cyclohexylcarbamoyl)amino]-1,3,4-thiadiazol-2-YL}sulfanyl)-N-(4-methylphenyl)acetamide
CID 7385287
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 16308250
1-(3,4-dimethylphenyl)-5-oxo-N-(5-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 18562010
1-(4-methylphenyl)-N-(5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24892160
1-(3-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 24892383
N-cyclopropyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2105295
N-(oxolan-2-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3465309
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3614153
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3635422
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4525610

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 4879529) is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc(Nc2nnc(SC(C)C(=O)NCC3CCCO3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is SWOIXDWBCOYTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-11-5-7-13(8-6-11)19-16-20-21-17(25-16)24-12(2)15(22)18-10-14-4-3-9-23-14/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 378.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 4879529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).