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

C33H28N4OS — CID 135207646

IUPACN-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2cccc(COc3ccccc3-c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C33H28N4OS/c1-2-11-25(12-3-1)21-37(22-26-13-8-9-20-34-26)23-27-14-10-15-28(35-27)24-38-31-18-6-4-16-29(31)33-36-30-17-5-7-19-32(30)39-33/h1-20H,21-24H2
InChIKeyKPHBXXOWPRRFFP-UHFFFAOYSA-N
MW528.68 g/mol
LogP7.53
Rot. Bonds10

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

N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 135207646) has the molecular formula C33H28N4OS and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
PubChem CID135207646
Molecular FormulaC33H28N4OS
Molecular Weight528.68 g/mol
Exact Mass528.20
IUPAC NameN-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2cccc(COc3ccccc3-c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C33H28N4OS/c1-2-11-25(12-3-1)21-37(22-26-13-8-9-20-34-26)23-27-14-10-15-28(35-27)24-38-31-18-6-4-16-29(31)33-36-30-17-5-7-19-32(30)39-33/h1-20H,21-24H2
InChIKeyKPHBXXOWPRRFFP-UHFFFAOYSA-N
XLogP7.53
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine (CID 135207646) is N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine is c1ccc(CN(Cc2ccccn2)Cc2cccc(COc3ccccc3-c3nc4ccccc4s3)n2)cc1.
What is the InChIKey of N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is KPHBXXOWPRRFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4OS/c1-2-11-25(12-3-1)21-37(22-26-13-8-9-20-34-26)23-27-14-10-15-28(35-27)24-38-31-18-6-4-16-29(31)33-36-30-17-5-7-19-32(30)39-33/h1-20H,21-24H2.
What are the key properties of N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine?
N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 528.68 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 135207646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).