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

C24H21ClN4O3S — CID 163329002

IUPAC3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)s2)cc1.Cl
InChIInChI=1S/C24H20N4O3S.ClH/c1-31-20-12-10-16(11-13-20)14-21-27-28-24(32-21)26-23(30)18-8-5-9-19(15-18)25-22(29)17-6-3-2-4-7-17;/h2-13,15H,14H2,1H3,(H,25,29)(H,26,28,30);1H
InChIKeyWFLVZLOSNDRDKN-UHFFFAOYSA-N
MW480.98 g/mol
LogP5.06
Rot. Bonds7

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

3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride (PubChem CID 163329002) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
PubChem CID163329002
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)s2)cc1.Cl
InChIInChI=1S/C24H20N4O3S.ClH/c1-31-20-12-10-16(11-13-20)14-21-27-28-24(32-21)26-23(30)18-8-5-9-19(15-18)25-22(29)17-6-3-2-4-7-17;/h2-13,15H,14H2,1H3,(H,25,29)(H,26,28,30);1H
InChIKeyWFLVZLOSNDRDKN-UHFFFAOYSA-N
XLogP5.06
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1302353
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
3,5-dimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077808
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154560
3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077819
2,6-dichloro-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1303432
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
CID 155927238
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
CID 1303973
N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226238

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The IUPAC name of 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride (CID 163329002) is 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The canonical SMILES for 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride is COc1ccc(Cc2nnc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)s2)cc1.Cl.
What is the InChIKey of 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The InChIKey is WFLVZLOSNDRDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S.ClH/c1-31-20-12-10-16(11-13-20)14-21-27-28-24(32-21)26-23(30)18-8-5-9-19(15-18)25-22(29)17-6-3-2-4-7-17;/h2-13,15H,14H2,1H3,(H,25,29)(H,26,28,30);1H.
What are the key properties of 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride has a molecular weight of 480.98 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 163329002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).