N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

C24H19N5OS2 — CID 46575696

IUPACN-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCc3ccc(-c4ccccc4C#N)cc3)s2)c1
InChIInChI=1S/C24H19N5OS2/c1-16(30)26-20-6-4-7-21(13-20)27-23-28-29-24(32-23)31-15-17-9-11-18(12-10-17)22-8-3-2-5-19(22)14-25/h2-13H,15H2,1H3,(H,26,30)(H,27,28)
InChIKeyWARJYGUBUXUCKQ-UHFFFAOYSA-N
MW457.58 g/mol
LogP6.07
Rot. Bonds7

About N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (PubChem CID 46575696) has the molecular formula C24H19N5OS2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
PubChem CID46575696
Molecular FormulaC24H19N5OS2
Molecular Weight457.58 g/mol
Exact Mass457.10
IUPAC NameN-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCc3ccc(-c4ccccc4C#N)cc3)s2)c1
InChIInChI=1S/C24H19N5OS2/c1-16(30)26-20-6-4-7-21(13-20)27-23-28-29-24(32-23)31-15-17-9-11-18(12-10-17)22-8-3-2-5-19(22)14-25/h2-13H,15H2,1H3,(H,26,30)(H,27,28)
InChIKeyWARJYGUBUXUCKQ-UHFFFAOYSA-N
XLogP6.07
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570214
2-[4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622945
N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46575405
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252
3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2542260
N-[3-[[5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570125
N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 43056653
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 55570873
N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46575699
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46575698
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (CID 46575696) is N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nnc(SCc3ccc(-c4ccccc4C#N)cc3)s2)c1.
What is the InChIKey of N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The InChIKey is WARJYGUBUXUCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS2/c1-16(30)26-20-6-4-7-21(13-20)27-23-28-29-24(32-23)31-15-17-9-11-18(12-10-17)22-8-3-2-5-19(22)14-25/h2-13H,15H2,1H3,(H,26,30)(H,27,28).
What are the key properties of N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 46575696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).