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

C22H25N3OS3 — CID 55989183

IUPACN,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
SMILESCC(C)c1ccc(CSc2nnc(SCc3cccc(C(=O)N(C)C)c3)s2)cc1
InChIInChI=1S/C22H25N3OS3/c1-15(2)18-10-8-16(9-11-18)13-27-21-23-24-22(29-21)28-14-17-6-5-7-19(12-17)20(26)25(3)4/h5-12,15H,13-14H2,1-4H3
InChIKeyJPAABZVJXWFDON-UHFFFAOYSA-N
MW443.66 g/mol
LogP5.95
Rot. Bonds8

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

N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 55989183) has the molecular formula C22H25N3OS3 and a molecular weight of 443.66 g/mol. Its IUPAC name is N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
PubChem CID55989183
Molecular FormulaC22H25N3OS3
Molecular Weight443.66 g/mol
Exact Mass443.12
IUPAC NameN,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
SMILESCC(C)c1ccc(CSc2nnc(SCc3cccc(C(=O)N(C)C)c3)s2)cc1
InChIInChI=1S/C22H25N3OS3/c1-15(2)18-10-8-16(9-11-18)13-27-21-23-24-22(29-21)28-14-17-6-5-7-19(12-17)20(26)25(3)4/h5-12,15H,13-14H2,1-4H3
InChIKeyJPAABZVJXWFDON-UHFFFAOYSA-N
XLogP5.95
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide with MolForge

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Related Compounds

3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 51091018
2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16601397
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 47460861
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
N,N-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)benzamide
CID 78766467
N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 75505415
N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 16542559
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345292
(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7847700
1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 52889510

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (CID 55989183) is N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is CC(C)c1ccc(CSc2nnc(SCc3cccc(C(=O)N(C)C)c3)s2)cc1.
What is the InChIKey of N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is JPAABZVJXWFDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS3/c1-15(2)18-10-8-16(9-11-18)13-27-21-23-24-22(29-21)28-14-17-6-5-7-19(12-17)20(26)25(3)4/h5-12,15H,13-14H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 443.66 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 55989183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).