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

C19H17ClN4O2S — CID 17257371

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-2-16(25)21-15-9-5-13(6-10-15)18(26)22-19-24-23-17(27-19)11-12-3-7-14(20)8-4-12/h3-10H,2,11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyWPJKJAVLHIZBRM-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.38
Rot. Bonds6

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

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide (PubChem CID 17257371) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
PubChem CID17257371
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-2-16(25)21-15-9-5-13(6-10-15)18(26)22-19-24-23-17(27-19)11-12-3-7-14(20)8-4-12/h3-10H,2,11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyWPJKJAVLHIZBRM-UHFFFAOYSA-N
XLogP4.38
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.38
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
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193659
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1420599
4-chloro-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 2201164
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 2204791
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
CID 1303973
N-(4-chlorophenyl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400163
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(propanoylamino)benzamide
CID 17257379
2,4-dichloro-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1251878

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide (CID 17257371) is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide?
The InChIKey is WPJKJAVLHIZBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-2-16(25)21-15-9-5-13(6-10-15)18(26)22-19-24-23-17(27-19)11-12-3-7-14(20)8-4-12/h3-10H,2,11H2,1H3,(H,21,25)(H,22,24,26).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide?
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide has a molecular weight of 400.89 g/mol, XLogP of 4.38, 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]-4-(propanoylamino)benzamide is sourced from PubChem (CID 17257371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).