5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C23H18ClN5O2S — CID 50775778

IUPAC5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3)s2)cc1
InChIInChI=1S/C23H18ClN5O2S/c1-14-6-10-16(11-7-14)25-20(30)22-29-28-21(32-22)15-8-12-17(13-9-15)26-23(31)27-19-5-3-2-4-18(19)24/h2-13H,1H3,(H,25,30)(H2,26,27,31)
InChIKeyKQYJPGMYEHYPGI-UHFFFAOYSA-N
MW463.95 g/mol
LogP6.06
Rot. Bonds5

About 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50775778) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50775778
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC Name5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3)s2)cc1
InChIInChI=1S/C23H18ClN5O2S/c1-14-6-10-16(11-7-14)25-20(30)22-29-28-21(32-22)15-8-12-17(13-9-15)26-23(31)27-19-5-3-2-4-18(19)24/h2-13H,1H3,(H,25,30)(H2,26,27,31)
InChIKeyKQYJPGMYEHYPGI-UHFFFAOYSA-N
XLogP6.06
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.95
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 169353770
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
N-(2-chlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615264
5-chloro-N-(4-phenylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617817
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52934366
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
1-N'-(2-chlorophenyl)-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980864
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
5-N-[(2-chlorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353628
5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46583733
1-(3-chloro-2-methylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46384272
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50775778) is 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3)s2)cc1.
What is the InChIKey of 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KQYJPGMYEHYPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c1-14-6-10-16(11-7-14)25-20(30)22-29-28-21(32-22)15-8-12-17(13-9-15)26-23(31)27-19-5-3-2-4-18(19)24/h2-13H,1H3,(H,25,30)(H2,26,27,31).
What are the key properties of 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 463.95 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50775778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).