N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

C21H24FN5OS2 — CID 24519679

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C21H24FN5OS2/c1-26(2)18-10-6-16(7-11-18)13-27(3)19(28)14-29-21-25-24-20(30-21)23-12-15-4-8-17(22)9-5-15/h4-11H,12-14H2,1-3H3,(H,23,24)
InChIKeyDTUYGLWDAQMTCE-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.11
Rot. Bonds9

About N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 24519679) has the molecular formula C21H24FN5OS2 and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID24519679
Molecular FormulaC21H24FN5OS2
Molecular Weight445.59 g/mol
Exact Mass445.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C21H24FN5OS2/c1-26(2)18-10-6-16(7-11-18)13-27(3)19(28)14-29-21-25-24-20(30-21)23-12-15-4-8-17(22)9-5-15/h4-11H,12-14H2,1-3H3,(H,23,24)
InChIKeyDTUYGLWDAQMTCE-UHFFFAOYSA-N
XLogP4.11
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 51210264
N-[(4-ethylphenyl)methyl]-2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24522134
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869708
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 55570873
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41457888
N-cyclohexyl-N-ethyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067667
N-ethyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 42045358
N-[(3,4-dichlorophenyl)methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 27987631
N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 16500163
1-(5-ethylthiophen-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24519663
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40749930

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 24519679) is N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is CN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnc(NCc2ccc(F)cc2)s1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is DTUYGLWDAQMTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS2/c1-26(2)18-10-6-16(7-11-18)13-27(3)19(28)14-29-21-25-24-20(30-21)23-12-15-4-8-17(22)9-5-15/h4-11H,12-14H2,1-3H3,(H,23,24).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 445.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 24519679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).