5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

C19H16Cl2N4O2S — CID 46354393

IUPAC5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C19H16Cl2N4O2S/c1-11-5-6-13(21)10-15(11)23-16(26)7-8-17-24-25-19(28-17)18(27)22-14-4-2-3-12(20)9-14/h2-6,9-10H,7-8H2,1H3,(H,22,27)(H,23,26)
InChIKeyHCMPYWXTUAMAMS-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.98
Rot. Bonds6

About 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354393) has the molecular formula C19H16Cl2N4O2S and a molecular weight of 435.34 g/mol. Its IUPAC name is 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354393
Molecular FormulaC19H16Cl2N4O2S
Molecular Weight435.34 g/mol
Exact Mass434.04
IUPAC Name5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C19H16Cl2N4O2S/c1-11-5-6-13(21)10-15(11)23-16(26)7-8-17-24-25-19(28-17)18(27)22-14-4-2-3-12(20)9-14/h2-6,9-10H,7-8H2,1H3,(H,22,27)(H,23,26)
InChIKeyHCMPYWXTUAMAMS-UHFFFAOYSA-N
XLogP4.98
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-5-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354403
5-[3-(4-chloroanilino)-3-oxopropyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354763
N-(3-chlorophenyl)-5-[3-[(5-methylfuran-2-yl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354725
N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354712
5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50801424
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354367
N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354742
N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 92875905
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46354393) is 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HCMPYWXTUAMAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2S/c1-11-5-6-13(21)10-15(11)23-16(26)7-8-17-24-25-19(28-17)18(27)22-14-4-2-3-12(20)9-14/h2-6,9-10H,7-8H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 435.34 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).