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

C30H29N5OS — CID 146605749

IUPAC1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine
SMILESCOc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)ccn4)Cc4cc(C)ccn4)n3)s2)cc1
InChIInChI=1S/C30H29N5OS/c1-21-11-13-31-25(15-21)19-35(20-26-16-22(2)12-14-32-26)18-24-5-4-6-28(34-24)30-33-17-29(37-30)23-7-9-27(36-3)10-8-23/h4-17H,18-20H2,1-3H3
InChIKeyVVAUOYTXUFZLMC-UHFFFAOYSA-N
MW507.66 g/mol
LogP6.49
Rot. Bonds9

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

1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine (PubChem CID 146605749) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine.

Molecular Properties

Compound Name1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine
PubChem CID146605749
Molecular FormulaC30H29N5OS
Molecular Weight507.66 g/mol
Exact Mass507.21
IUPAC Name1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine
SMILESCOc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)ccn4)Cc4cc(C)ccn4)n3)s2)cc1
InChIInChI=1S/C30H29N5OS/c1-21-11-13-31-25(15-21)19-35(20-26-16-22(2)12-14-32-26)18-24-5-4-6-28(34-24)30-33-17-29(37-30)23-7-9-27(36-3)10-8-23/h4-17H,18-20H2,1-3H3
InChIKeyVVAUOYTXUFZLMC-UHFFFAOYSA-N
XLogP6.49
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.49
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[(4-methyl-2-pyridinyl)methyl]methanamine?
The IUPAC name of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine (CID 146605749) is 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine.
What is the SMILES notation for 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine?
The canonical SMILES for 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine is COc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)ccn4)Cc4cc(C)ccn4)n3)s2)cc1.
What is the InChIKey of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine?
The InChIKey is VVAUOYTXUFZLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5OS/c1-21-11-13-31-25(15-21)19-35(20-26-16-22(2)12-14-32-26)18-24-5-4-6-28(34-24)30-33-17-29(37-30)23-7-9-27(36-3)10-8-23/h4-17H,18-20H2,1-3H3.
What are the key properties of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine?
1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[(4-methyl-2-pyridinyl)methyl]methanamine has a molecular weight of 507.66 g/mol, XLogP of 6.49, 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[(4-methyl-2-pyridinyl)methyl]methanamine is sourced from PubChem (CID 146605749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).