1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C32H27N5OS — CID 102311078

IUPAC1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2cccc(COc3ccccc3-c3nc4ccccc4s3)n2)nc1
InChIInChI=1S/C32H27N5OS/c1-3-16-30(28(14-1)32-36-29-15-2-4-17-31(29)39-32)38-23-27-13-9-12-26(35-27)22-37(20-24-10-5-7-18-33-24)21-25-11-6-8-19-34-25/h1-19H,20-23H2
InChIKeyGVFZWWYFKRSCEY-UHFFFAOYSA-N
MW529.67 g/mol
LogP6.93
Rot. Bonds10

About 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 102311078) has the molecular formula C32H27N5OS and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID102311078
Molecular FormulaC32H27N5OS
Molecular Weight529.67 g/mol
Exact Mass529.19
IUPAC Name1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2cccc(COc3ccccc3-c3nc4ccccc4s3)n2)nc1
InChIInChI=1S/C32H27N5OS/c1-3-16-30(28(14-1)32-36-29-15-2-4-17-31(29)39-32)38-23-27-13-9-12-26(35-27)22-37(20-24-10-5-7-18-33-24)21-25-11-6-8-19-34-25/h1-19H,20-23H2
InChIKeyGVFZWWYFKRSCEY-UHFFFAOYSA-N
XLogP6.93
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 102311078) is 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is c1ccc(CN(Cc2ccccn2)Cc2cccc(COc3ccccc3-c3nc4ccccc4s3)n2)nc1.
What is the InChIKey of 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is GVFZWWYFKRSCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5OS/c1-3-16-30(28(14-1)32-36-29-15-2-4-17-31(29)39-32)38-23-27-13-9-12-26(35-27)22-37(20-24-10-5-7-18-33-24)21-25-11-6-8-19-34-25/h1-19H,20-23H2.
What are the key properties of 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 529.67 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 102311078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).