3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide

C23H17ClN4O2S — CID 1302353

IUPAC3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1)c1ccccc1
InChIInChI=1S/C23H17ClN4O2S/c24-18-11-9-15(10-12-18)13-20-27-28-23(31-20)26-22(30)17-7-4-8-19(14-17)25-21(29)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,25,29)(H,26,28,30)
InChIKeyUVMJXOOFHGRTTB-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.29
Rot. Bonds6

About 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide

3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1302353) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1302353
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC Name3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1)c1ccccc1
InChIInChI=1S/C23H17ClN4O2S/c24-18-11-9-15(10-12-18)13-20-27-28-23(31-20)26-22(30)17-7-4-8-19(14-17)25-21(29)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,25,29)(H,26,28,30)
InChIKeyUVMJXOOFHGRTTB-UHFFFAOYSA-N
XLogP5.29
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
CID 1303973
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
CID 30581878
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
CID 17257371
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
CID 38903577
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 30581833
2,4-dichloro-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1251878
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 796709
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17309740
3-benzamido-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4563108

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1302353) is 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1)c1ccccc1.
What is the InChIKey of 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UVMJXOOFHGRTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-18-11-9-15(10-12-18)13-20-27-28-23(31-20)26-22(30)17-7-4-8-19(14-17)25-21(29)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,25,29)(H,26,28,30).
What are the key properties of 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 448.94 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1302353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).