2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide

C19H21ClN6O2S — CID 46353817

IUPAC2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCCn1nc(C)c(CCNC(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1C
InChIInChI=1S/C19H21ClN6O2S/c1-4-26-12(3)15(11(2)25-26)8-9-21-16(27)18-23-24-19(29-18)17(28)22-14-7-5-6-13(20)10-14/h5-7,10H,4,8-9H2,1-3H3,(H,21,27)(H,22,28)
InChIKeyRVUJDNQDNVNKAQ-UHFFFAOYSA-N
MW432.94 g/mol
LogP3.25
Rot. Bonds7

About 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide

2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353817) has the molecular formula C19H21ClN6O2S and a molecular weight of 432.94 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353817
Molecular FormulaC19H21ClN6O2S
Molecular Weight432.94 g/mol
Exact Mass432.11
IUPAC Name2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCCn1nc(C)c(CCNC(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1C
InChIInChI=1S/C19H21ClN6O2S/c1-4-26-12(3)15(11(2)25-26)8-9-21-16(27)18-23-24-19(29-18)17(28)22-14-7-5-6-13(20)10-14/h5-7,10H,4,8-9H2,1-3H3,(H,21,27)(H,22,28)
InChIKeyRVUJDNQDNVNKAQ-UHFFFAOYSA-N
XLogP3.25
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353792
5-N-[2-[benzyl(methyl)amino]ethyl]-2-N-(3-chlorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353826
5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319884
3-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 110442056
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864
3-(3-bromophenyl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
CID 53007926
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 43647452
(2R)-2-(dimethylamino)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 95130797
5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354393
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chlorophenyl)urea
CID 17297927
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50818906
2-N-phenyl-5-N-(2-phenylethyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353949

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353817) is 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide is CCn1nc(C)c(CCNC(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1C.
What is the InChIKey of 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is RVUJDNQDNVNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2S/c1-4-26-12(3)15(11(2)25-26)8-9-21-16(27)18-23-24-19(29-18)17(28)22-14-7-5-6-13(20)10-14/h5-7,10H,4,8-9H2,1-3H3,(H,21,27)(H,22,28).
What are the key properties of 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 432.94 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).