4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline

C23H22N4OS2 — CID 144621454

IUPAC4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline
SMILESCc1ccc(NSC2C=CC(N3CCS3=O)=CC2)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C23H22N4OS2/c1-16-2-4-18(14-21(16)23-9-3-17-15-24-11-10-22(17)25-23)26-29-20-7-5-19(6-8-20)27-12-13-30(27)28/h2-7,9-11,14-15,20,26H,8,12-13H2,1H3
InChIKeyOMOBDCYYNBTFHY-UHFFFAOYSA-N
MW434.59 g/mol
LogP4.86
Rot. Bonds5

About 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline

4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline (PubChem CID 144621454) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline.

Molecular Properties

Compound Name4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline
PubChem CID144621454
Molecular FormulaC23H22N4OS2
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC Name4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline
SMILESCc1ccc(NSC2C=CC(N3CCS3=O)=CC2)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C23H22N4OS2/c1-16-2-4-18(14-21(16)23-9-3-17-15-24-11-10-22(17)25-23)26-29-20-7-5-19(6-8-20)27-12-13-30(27)28/h2-7,9-11,14-15,20,26H,8,12-13H2,1H3
InChIKeyOMOBDCYYNBTFHY-UHFFFAOYSA-N
XLogP4.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline
CID 144620799
N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
CID 123671663
4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 90130047
N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide;propane
CID 144621048
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene
CID 144621700
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
CID 118466566
butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621243
N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621072
4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline
CID 144620766
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 66648091

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline?
The IUPAC name of 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline (CID 144621454) is 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline.
What is the SMILES notation for 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline?
The canonical SMILES for 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline is Cc1ccc(NSC2C=CC(N3CCS3=O)=CC2)cc1-c1ccc2cnccc2n1.
What is the InChIKey of 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline?
The InChIKey is OMOBDCYYNBTFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS2/c1-16-2-4-18(14-21(16)23-9-3-17-15-24-11-10-22(17)25-23)26-29-20-7-5-19(6-8-20)27-12-13-30(27)28/h2-7,9-11,14-15,20,26H,8,12-13H2,1H3.
What are the key properties of 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline?
4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline has a molecular weight of 434.59 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline is sourced from PubChem (CID 144621454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).