6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine

C31H33N5O2S — CID 170567627

IUPAC6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)SC2CN(c3ccc(/C=N/c4ccccc4)c(N)n3)C2)cc1
InChIInChI=1S/C31H33N5O2S/c1-37-27-13-8-23(9-14-27)19-36(20-24-10-15-28(38-2)16-11-24)39-29-21-35(22-29)30-17-12-25(31(32)34-30)18-33-26-6-4-3-5-7-26/h3-18,29H,19-22H2,1-2H3,(H2,32,34)/b33-18+
InChIKeyUKQWGVHAYBPIFM-DPNNOFEESA-N
MW539.71 g/mol
LogP5.97
Rot. Bonds11

About 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine

6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine (PubChem CID 170567627) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine
PubChem CID170567627
Molecular FormulaC31H33N5O2S
Molecular Weight539.71 g/mol
Exact Mass539.24
IUPAC Name6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)SC2CN(c3ccc(/C=N/c4ccccc4)c(N)n3)C2)cc1
InChIInChI=1S/C31H33N5O2S/c1-37-27-13-8-23(9-14-27)19-36(20-24-10-15-28(38-2)16-11-24)39-29-21-35(22-29)30-17-12-25(31(32)34-30)18-33-26-6-4-3-5-7-26/h3-18,29H,19-22H2,1-2H3,(H2,32,34)/b33-18+
InChIKeyUKQWGVHAYBPIFM-DPNNOFEESA-N
XLogP5.97
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine?
The IUPAC name of 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine (CID 170567627) is 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine.
What is the SMILES notation for 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine?
The canonical SMILES for 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)SC2CN(c3ccc(/C=N/c4ccccc4)c(N)n3)C2)cc1.
What is the InChIKey of 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine?
The InChIKey is UKQWGVHAYBPIFM-DPNNOFEESA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-37-27-13-8-23(9-14-27)19-36(20-24-10-15-28(38-2)16-11-24)39-29-21-35(22-29)30-17-12-25(31(32)34-30)18-33-26-6-4-3-5-7-26/h3-18,29H,19-22H2,1-2H3,(H2,32,34)/b33-18+.
What are the key properties of 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine?
6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine has a molecular weight of 539.71 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[bis[(4-methoxyphenyl)methyl]amino]sulfanylazetidin-1-yl]-3-(phenyliminomethyl)pyridin-2-amine is sourced from PubChem (CID 170567627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).