4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile

C18H15Cl2N3S — CID 91233407

IUPAC4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile
SMILESCC1=NC(C)=C(c2nc(C)cs2)C(c2ccc(Cl)cc2Cl)C1C#N
InChIInChI=1S/C18H15Cl2N3S/c1-9-8-24-18(22-9)16-11(3)23-10(2)14(7-21)17(16)13-5-4-12(19)6-15(13)20/h4-6,8,14,17H,1-3H3
InChIKeyCWEATWDRCYZHPS-UHFFFAOYSA-N
MW376.31 g/mol
LogP5.89
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile

4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile (PubChem CID 91233407) has the molecular formula C18H15Cl2N3S and a molecular weight of 376.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile
PubChem CID91233407
Molecular FormulaC18H15Cl2N3S
Molecular Weight376.31 g/mol
Exact Mass375.04
IUPAC Name4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile
SMILESCC1=NC(C)=C(c2nc(C)cs2)C(c2ccc(Cl)cc2Cl)C1C#N
InChIInChI=1S/C18H15Cl2N3S/c1-9-8-24-18(22-9)16-11(3)23-10(2)14(7-21)17(16)13-5-4-12(19)6-15(13)20/h4-6,8,14,17H,1-3H3
InChIKeyCWEATWDRCYZHPS-UHFFFAOYSA-N
XLogP5.89
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.31
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile (CID 91233407) is 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile is CC1=NC(C)=C(c2nc(C)cs2)C(c2ccc(Cl)cc2Cl)C1C#N.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is CWEATWDRCYZHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3S/c1-9-8-24-18(22-9)16-11(3)23-10(2)14(7-21)17(16)13-5-4-12(19)6-15(13)20/h4-6,8,14,17H,1-3H3.
What are the key properties of 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile?
4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 376.31 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 91233407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).