N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide

C26H23ClN4O4S — CID 3504133

IUPACN-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(OC)c1
InChIInChI=1S/C26H23ClN4O4S/c1-34-19-12-13-20(22(15-19)35-2)23(32)28-21(14-16-6-4-3-5-7-16)24(33)29-26-31-30-25(36-26)17-8-10-18(27)11-9-17/h3-13,15,21H,14H2,1-2H3,(H,28,32)(H,29,31,33)
InChIKeyHOFANNFOOQTHMG-UHFFFAOYSA-N
MW523.01 g/mol
LogP4.86
Rot. Bonds9

About N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide

N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide (PubChem CID 3504133) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide
PubChem CID3504133
Molecular FormulaC26H23ClN4O4S
Molecular Weight523.01 g/mol
Exact Mass522.11
IUPAC NameN-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(OC)c1
InChIInChI=1S/C26H23ClN4O4S/c1-34-19-12-13-20(22(15-19)35-2)23(32)28-21(14-16-6-4-3-5-7-16)24(33)29-26-31-30-25(36-26)17-8-10-18(27)11-9-17/h3-13,15,21H,14H2,1-2H3,(H,28,32)(H,29,31,33)
InChIKeyHOFANNFOOQTHMG-UHFFFAOYSA-N
XLogP4.86
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide
CID 92952715
2-methoxy-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 5012736
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92517009
2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3485822
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
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 93100236
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
CID 42662236
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 42662238
2,4-dimethoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4133565
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
CID 42662179
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 42662158
4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98346972

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide (CID 3504133) is N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(OC)c1.
What is the InChIKey of N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is HOFANNFOOQTHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-34-19-12-13-20(22(15-19)35-2)23(32)28-21(14-16-6-4-3-5-7-16)24(33)29-26-31-30-25(36-26)17-8-10-18(27)11-9-17/h3-13,15,21H,14H2,1-2H3,(H,28,32)(H,29,31,33).
What are the key properties of N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide?
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 523.01 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 3504133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).