N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H14FN5OS2 — CID 27067497

IUPACN-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C18H14FN5OS2/c19-14-6-4-12(5-7-14)10-21-17-23-24-18(27-17)26-11-16(25)22-15-3-1-2-13(8-15)9-20/h1-8H,10-11H2,(H,21,23)(H,22,25)
InChIKeySCOKIKJYAXSRKW-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.89
Rot. Bonds7

About N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 27067497) has the molecular formula C18H14FN5OS2 and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID27067497
Molecular FormulaC18H14FN5OS2
Molecular Weight399.48 g/mol
Exact Mass399.06
IUPAC NameN-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C18H14FN5OS2/c19-14-6-4-12(5-7-14)10-21-17-23-24-18(27-17)26-11-16(25)22-15-3-1-2-13(8-15)9-20/h1-8H,10-11H2,(H,21,23)(H,22,25)
InChIKeySCOKIKJYAXSRKW-UHFFFAOYSA-N
XLogP3.89
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
N-(3-cyanophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660679
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 4853418
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067731
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43040518
N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24519660
tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 70088664
N-(3-cyanophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4799463
N-(3-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7965254

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 27067497) is N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is N#Cc1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SCOKIKJYAXSRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS2/c19-14-6-4-12(5-7-14)10-21-17-23-24-18(27-17)26-11-16(25)22-15-3-1-2-13(8-15)9-20/h1-8H,10-11H2,(H,21,23)(H,22,25).
What are the key properties of N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27067497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).