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

C20H16ClN5O2S2 — CID 46575405

IUPACN-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCc3coc(-c4ccc(Cl)cc4)n3)s2)c1
InChIInChI=1S/C20H16ClN5O2S2/c1-12(27)22-15-3-2-4-16(9-15)24-19-25-26-20(30-19)29-11-17-10-28-18(23-17)13-5-7-14(21)8-6-13/h2-10H,11H2,1H3,(H,22,27)(H,24,25)
InChIKeyDIUFRHIKFKPOPN-UHFFFAOYSA-N
MW457.97 g/mol
LogP5.84
Rot. Bonds7

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

N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (PubChem CID 46575405) has the molecular formula C20H16ClN5O2S2 and a molecular weight of 457.97 g/mol. Its IUPAC name is N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
PubChem CID46575405
Molecular FormulaC20H16ClN5O2S2
Molecular Weight457.97 g/mol
Exact Mass457.04
IUPAC NameN-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCc3coc(-c4ccc(Cl)cc4)n3)s2)c1
InChIInChI=1S/C20H16ClN5O2S2/c1-12(27)22-15-3-2-4-16(9-15)24-19-25-26-20(30-19)29-11-17-10-28-18(23-17)13-5-7-14(21)8-6-13/h2-10H,11H2,1H3,(H,22,27)(H,24,25)
InChIKeyDIUFRHIKFKPOPN-UHFFFAOYSA-N
XLogP5.84
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.97
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 33080782
5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 33347592
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-fluorophenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8674330
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-(5-chloro-2-methoxyphenyl)acetamide
CID 55570405
N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46575696
N-[3-[[5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570214
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252
N-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8873886
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-phenylpropanamide
CID 42951264

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (CID 46575405) is N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nnc(SCc3coc(-c4ccc(Cl)cc4)n3)s2)c1.
What is the InChIKey of N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The InChIKey is DIUFRHIKFKPOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S2/c1-12(27)22-15-3-2-4-16(9-15)24-19-25-26-20(30-19)29-11-17-10-28-18(23-17)13-5-7-14(21)8-6-13/h2-10H,11H2,1H3,(H,22,27)(H,24,25).
What are the key properties of N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide has a molecular weight of 457.97 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 46575405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).