N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide

C26H24ClN5O2S — CID 3964260

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(C)c1
InChIInChI=1S/C26H24ClN5O2S/c1-16-8-13-21(17(2)14-16)28-25(34)29-22(15-18-6-4-3-5-7-18)23(33)30-26-32-31-24(35-26)19-9-11-20(27)12-10-19/h3-14,22H,15H2,1-2H3,(H2,28,29,34)(H,30,32,33)
InChIKeyVHMQNYFUXXFAKS-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.85
Rot. Bonds7

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 3964260) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID3964260
Molecular FormulaC26H24ClN5O2S
Molecular Weight506.03 g/mol
Exact Mass505.13
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(C)c1
InChIInChI=1S/C26H24ClN5O2S/c1-16-8-13-21(17(2)14-16)28-25(34)29-22(15-18-6-4-3-5-7-18)23(33)30-26-32-31-24(35-26)19-9-11-20(27)12-10-19/h3-14,22H,15H2,1-2H3,(H2,28,29,34)(H,30,32,33)
InChIKeyVHMQNYFUXXFAKS-UHFFFAOYSA-N
XLogP5.85
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98425713
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
(2R)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98430112
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
CID 42662179
(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100696
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 42662158
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3352073
4-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46119473
2,4-dichloro-N-[(2S)-1-oxo-3-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 93099916
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42757519
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4025824

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide (CID 3964260) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide is Cc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(C)c1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is VHMQNYFUXXFAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c1-16-8-13-21(17(2)14-16)28-25(34)29-22(15-18-6-4-3-5-7-18)23(33)30-26-32-31-24(35-26)19-9-11-20(27)12-10-19/h3-14,22H,15H2,1-2H3,(H2,28,29,34)(H,30,32,33).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 506.03 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 3964260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).