N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine

C22H16Cl2N6S — CID 70686992

IUPACN-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
SMILESCc1cccc(-c2nc(NCc3ccc(Cl)c(Cl)c3)sc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H16Cl2N6S/c1-13-3-2-4-18(28-13)20-21(15-6-8-19-26-12-27-30(19)11-15)31-22(29-20)25-10-14-5-7-16(23)17(24)9-14/h2-9,11-12H,10H2,1H3,(H,25,29)
InChIKeyJLZZQIDAVCRRTQ-UHFFFAOYSA-N
MW467.39 g/mol
LogP6.14
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine

N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine (PubChem CID 70686992) has the molecular formula C22H16Cl2N6S and a molecular weight of 467.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
PubChem CID70686992
Molecular FormulaC22H16Cl2N6S
Molecular Weight467.39 g/mol
Exact Mass466.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
SMILESCc1cccc(-c2nc(NCc3ccc(Cl)c(Cl)c3)sc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H16Cl2N6S/c1-13-3-2-4-18(28-13)20-21(15-6-8-19-26-12-27-30(19)11-15)31-22(29-20)25-10-14-5-7-16(23)17(24)9-14/h2-9,11-12H,10H2,1H3,(H,25,29)
InChIKeyJLZZQIDAVCRRTQ-UHFFFAOYSA-N
XLogP6.14
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine (CID 70686992) is N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine is Cc1cccc(-c2nc(NCc3ccc(Cl)c(Cl)c3)sc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine?
The InChIKey is JLZZQIDAVCRRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N6S/c1-13-3-2-4-18(28-13)20-21(15-6-8-19-26-12-27-30(19)11-15)31-22(29-20)25-10-14-5-7-16(23)17(24)9-14/h2-9,11-12H,10H2,1H3,(H,25,29).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine?
N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine has a molecular weight of 467.39 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70686992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).