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

C32H33N5OS — CID 146605747

IUPACN,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine
SMILESCOc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)cc(C)n4)Cc4cc(C)cc(C)n4)n3)s2)cc1
InChIInChI=1S/C32H33N5OS/c1-21-13-23(3)34-27(15-21)19-37(20-28-16-22(2)14-24(4)35-28)18-26-7-6-8-30(36-26)32-33-17-31(39-32)25-9-11-29(38-5)12-10-25/h6-17H,18-20H2,1-5H3
InChIKeyDUTCGEZWCDJFSM-UHFFFAOYSA-N
MW535.72 g/mol
LogP7.11
Rot. Bonds9

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

N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine (PubChem CID 146605747) has the molecular formula C32H33N5OS and a molecular weight of 535.72 g/mol. Its IUPAC name is N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine.

Molecular Properties

Compound NameN,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine
PubChem CID146605747
Molecular FormulaC32H33N5OS
Molecular Weight535.72 g/mol
Exact Mass535.24
IUPAC NameN,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine
SMILESCOc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)cc(C)n4)Cc4cc(C)cc(C)n4)n3)s2)cc1
InChIInChI=1S/C32H33N5OS/c1-21-13-23(3)34-27(15-21)19-37(20-28-16-22(2)14-24(4)35-28)18-26-7-6-8-30(36-26)32-33-17-31(39-32)25-9-11-29(38-5)12-10-25/h6-17H,18-20H2,1-5H3
InChIKeyDUTCGEZWCDJFSM-UHFFFAOYSA-N
XLogP7.11
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.72
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine?
The IUPAC name of N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine (CID 146605747) is N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine.
What is the SMILES notation for N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine?
The canonical SMILES for N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine is COc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)cc(C)n4)Cc4cc(C)cc(C)n4)n3)s2)cc1.
What is the InChIKey of N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine?
The InChIKey is DUTCGEZWCDJFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5OS/c1-21-13-23(3)34-27(15-21)19-37(20-28-16-22(2)14-24(4)35-28)18-26-7-6-8-30(36-26)32-33-17-31(39-32)25-9-11-29(38-5)12-10-25/h6-17H,18-20H2,1-5H3.
What are the key properties of N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine?
N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine has a molecular weight of 535.72 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4,6-dimethyl-2-pyridinyl)methyl]-1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 146605747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).