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

C19H17ClN4O3S — CID 17309740

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H17ClN4O3S/c1-2-16(25)21-14-5-3-4-12(10-14)18(26)22-19-24-23-17(28-19)11-27-15-8-6-13(20)7-9-15/h3-10H,2,11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyHTDSYPWODOHLEA-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.37
Rot. Bonds7

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

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide (PubChem CID 17309740) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
PubChem CID17309740
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H17ClN4O3S/c1-2-16(25)21-14-5-3-4-12(10-14)18(26)22-19-24-23-17(28-19)11-27-15-8-6-13(20)7-9-15/h3-10H,2,11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyHTDSYPWODOHLEA-UHFFFAOYSA-N
XLogP4.37
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 2204791
3-(butanoylamino)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 35540680
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 4639228
3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1302353
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
CID 4068894
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
CID 1303973
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
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]-2-propylsulfonylbenzamide
CID 17224954
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide (CID 17309740) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?
The InChIKey is HTDSYPWODOHLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-2-16(25)21-14-5-3-4-12(10-14)18(26)22-19-24-23-17(28-19)11-27-15-8-6-13(20)7-9-15/h3-10H,2,11H2,1H3,(H,21,25)(H,22,24,26).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide has a molecular weight of 416.89 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide is sourced from PubChem (CID 17309740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).