1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C28H25N5OS — CID 142497571

IUPAC1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESCOc1ccc(-c2cnc(-c3cccc(CN(Cc4ccccn4)Cc4ccccn4)n3)s2)cc1
InChIInChI=1S/C28H25N5OS/c1-34-25-13-11-21(12-14-25)27-17-31-28(35-27)26-10-6-9-24(32-26)20-33(18-22-7-2-4-15-29-22)19-23-8-3-5-16-30-23/h2-17H,18-20H2,1H3
InChIKeyTUJKLJVIQZSVEL-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.87
Rot. Bonds9

About 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 142497571) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID142497571
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESCOc1ccc(-c2cnc(-c3cccc(CN(Cc4ccccn4)Cc4ccccn4)n3)s2)cc1
InChIInChI=1S/C28H25N5OS/c1-34-25-13-11-21(12-14-25)27-17-31-28(35-27)26-10-6-9-24(32-26)20-33(18-22-7-2-4-15-29-22)19-23-8-3-5-16-30-23/h2-17H,18-20H2,1H3
InChIKeyTUJKLJVIQZSVEL-UHFFFAOYSA-N
XLogP5.87
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 142497571) is 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is COc1ccc(-c2cnc(-c3cccc(CN(Cc4ccccn4)Cc4ccccn4)n3)s2)cc1.
What is the InChIKey of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is TUJKLJVIQZSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c1-34-25-13-11-21(12-14-25)27-17-31-28(35-27)26-10-6-9-24(32-26)20-33(18-22-7-2-4-15-29-22)19-23-8-3-5-16-30-23/h2-17H,18-20H2,1H3.
What are the key properties of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 479.61 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 142497571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).