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

C20H19ClN4O2S — CID 1303973

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C20H19ClN4O2S/c1-12(2)18(26)22-16-5-3-4-14(11-16)19(27)23-20-25-24-17(28-20)10-13-6-8-15(21)9-7-13/h3-9,11-12H,10H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyOBNITPPEGJWJMJ-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.63
Rot. Bonds6

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

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide (PubChem CID 1303973) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
PubChem CID1303973
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C20H19ClN4O2S/c1-12(2)18(26)22-16-5-3-4-14(11-16)19(27)23-20-25-24-17(28-20)10-13-6-8-15(21)9-7-13/h3-9,11-12H,10H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyOBNITPPEGJWJMJ-UHFFFAOYSA-N
XLogP4.63
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1302353
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51148570
2,4-dichloro-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1251878
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
CID 17257371
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17309740
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
CID 30581878
N-(2,5-dichlorophenyl)-3-(2-methylpropanoylamino)benzamide
CID 3389767
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 796709
(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 2462278
3-(2-ethylbutanoylamino)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17321477
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide (CID 1303973) is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide is CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide?
The InChIKey is OBNITPPEGJWJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-12(2)18(26)22-16-5-3-4-14(11-16)19(27)23-20-25-24-17(28-20)10-13-6-8-15(21)9-7-13/h3-9,11-12H,10H2,1-2H3,(H,22,26)(H,23,25,27).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide?
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide has a molecular weight of 414.92 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 1303973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).