2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C17H20N4O3S2 — CID 2920659

IUPAC2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1
InChIInChI=1S/C17H20N4O3S2/c1-11-5-2-3-7-13(11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-12-6-4-8-24-12/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyRCZQQYHHPABUST-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.49
Rot. Bonds7

About 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2920659) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2920659
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1
InChIInChI=1S/C17H20N4O3S2/c1-11-5-2-3-7-13(11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-12-6-4-8-24-12/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyRCZQQYHHPABUST-UHFFFAOYSA-N
XLogP2.49
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide with MolForge

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Related Compounds

N-(5-{[2-(cyclopropylamino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 2296044
Ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 7191270
N-[5-[[2-keto-2-(tetrahydrofurfurylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 18561277
3-bromo-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892186
4-tert-butyl-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 24892231
2,6-difluoro-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892633
3,5-dimethyl-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892219
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1470512
N-[5-(allylthio)-1,3,4-thiadiazol-2-yl]-4-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}benzamide
CID 2960779
N-(5-((2-morpholino-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 5050278
N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 7969338
2-({5-[2-(4-fluorophenyl)acetamido]-1,3,4-thiadiazol-2-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide
CID 16832751

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 2920659) is 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1.
What is the InChIKey of 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RCZQQYHHPABUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-11-5-2-3-7-13(11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-12-6-4-8-24-12/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,22)(H,19,20,23).
What are the key properties of 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 392.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2920659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).