4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C20H21N3OS2 — CID 18275341

IUPAC4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCSCc1ccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1
InChIInChI=1S/C20H21N3OS2/c1-13(2)15-8-10-17(11-9-15)19-22-23-20(26-19)21-18(24)16-6-4-14(5-7-16)12-25-3/h4-11,13H,12H2,1-3H3,(H,21,23,24)
InChIKeyOLJOKMPDQGUQKG-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.44
Rot. Bonds6

About 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18275341) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18275341
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCSCc1ccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1
InChIInChI=1S/C20H21N3OS2/c1-13(2)15-8-10-17(11-9-15)19-22-23-20(26-19)21-18(24)16-6-4-14(5-7-16)12-25-3/h4-11,13H,12H2,1-3H3,(H,21,23,24)
InChIKeyOLJOKMPDQGUQKG-UHFFFAOYSA-N
XLogP5.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide
CID 75363244
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 848587
2-oxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-1H-pyridine-4-carboxamide
CID 75380502
N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 17397231
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 46668786
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55522660
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847
1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
CID 24620826
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
2-[methyl(methylsulfonyl)amino]-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 55606707

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 18275341) is 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CSCc1ccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1.
What is the InChIKey of 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is OLJOKMPDQGUQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-13(2)15-8-10-17(11-9-15)19-22-23-20(26-19)21-18(24)16-6-4-14(5-7-16)12-25-3/h4-11,13H,12H2,1-3H3,(H,21,23,24).
What are the key properties of 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 383.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18275341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).