5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile

C21H14Cl2N4OS — CID 101447190

IUPAC5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile
SMILESCC1=NN2C(N)=C(C#N)C(c3ccc(Cl)cc3)C(C(=O)c3ccc(Cl)cc3)=C2S1
InChIInChI=1S/C21H14Cl2N4OS/c1-11-26-27-20(25)16(10-24)17(12-2-6-14(22)7-3-12)18(21(27)29-11)19(28)13-4-8-15(23)9-5-13/h2-9,17H,25H2,1H3
InChIKeyZICZCVLNQONCBK-UHFFFAOYSA-N
MW441.34 g/mol
LogP5.26
Rot. Bonds3

About 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile

5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile (PubChem CID 101447190) has the molecular formula C21H14Cl2N4OS and a molecular weight of 441.34 g/mol. Its IUPAC name is 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile
PubChem CID101447190
Molecular FormulaC21H14Cl2N4OS
Molecular Weight441.34 g/mol
Exact Mass440.03
IUPAC Name5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile
SMILESCC1=NN2C(N)=C(C#N)C(c3ccc(Cl)cc3)C(C(=O)c3ccc(Cl)cc3)=C2S1
InChIInChI=1S/C21H14Cl2N4OS/c1-11-26-27-20(25)16(10-24)17(12-2-6-14(22)7-3-12)18(21(27)29-11)19(28)13-4-8-15(23)9-5-13/h2-9,17H,25H2,1H3
InChIKeyZICZCVLNQONCBK-UHFFFAOYSA-N
XLogP5.26
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-diamino-4-(4-chlorophenyl)-1-propyl-4H-pyridine-3,5-dicarbonitrile
CID 122217475
(7S)-5-amino-7-(4-chlorophenyl)-6-cyano-N-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 2090135
(2E)-5-amino-7-(4-chlorophenyl)-6-cyano-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 11561444
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 139060015
(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid
CID 17273474
(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
4-amino-6-(4-chlorobenzoyl)-2-methylidene-3-[(4-methylphenyl)methyl]-6H-1,3-thiazine-5-carbonitrile
CID 132562418
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile (CID 101447190) is 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile is CC1=NN2C(N)=C(C#N)C(c3ccc(Cl)cc3)C(C(=O)c3ccc(Cl)cc3)=C2S1.
What is the InChIKey of 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile?
The InChIKey is ZICZCVLNQONCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4OS/c1-11-26-27-20(25)16(10-24)17(12-2-6-14(22)7-3-12)18(21(27)29-11)19(28)13-4-8-15(23)9-5-13/h2-9,17H,25H2,1H3.
What are the key properties of 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile?
5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile has a molecular weight of 441.34 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-methyl-7H-[1,3,4]thiadiazolo[3,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 101447190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).