2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine

C18H17Cl2N3OS — CID 146293577

IUPAC2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(Cl)c3)s2)cc1
InChIInChI=1S/C18H17Cl2N3OS/c1-11(2)24-14-5-3-12(4-6-14)18-22-10-15(25-18)9-21-13-7-16(19)23-17(20)8-13/h3-8,10-11H,9H2,1-2H3,(H,21,23)
InChIKeyDLJREAKDBQCNDV-UHFFFAOYSA-N
MW394.33 g/mol
LogP5.91
Rot. Bonds6

About 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine

2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine (PubChem CID 146293577) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine.

Molecular Properties

Compound Name2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine
PubChem CID146293577
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(Cl)c3)s2)cc1
InChIInChI=1S/C18H17Cl2N3OS/c1-11(2)24-14-5-3-12(4-6-14)18-22-10-15(25-18)9-21-13-7-16(19)23-17(20)8-13/h3-8,10-11H,9H2,1-2H3,(H,21,23)
InChIKeyDLJREAKDBQCNDV-UHFFFAOYSA-N
XLogP5.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine?
The IUPAC name of 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine (CID 146293577) is 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine.
What is the SMILES notation for 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine?
The canonical SMILES for 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine is CC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(Cl)c3)s2)cc1.
What is the InChIKey of 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine?
The InChIKey is DLJREAKDBQCNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-11(2)24-14-5-3-12(4-6-14)18-22-10-15(25-18)9-21-13-7-16(19)23-17(20)8-13/h3-8,10-11H,9H2,1-2H3,(H,21,23).
What are the key properties of 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine?
2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine has a molecular weight of 394.33 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]pyridin-4-amine is sourced from PubChem (CID 146293577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).