butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde

C32H41N5O2S — CID 144621243

IUPACbutane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
SMILESCCCC.CNc1ccc(C)c(-c2ccc3cnccc3n2)c1.O=Cc1ccc(N2CCOCS2)cc1.[H]/N=C/C
InChIInChI=1S/C16H15N3.C10H11NO2S.C4H10.C2H5N/c1-11-3-5-13(17-2)9-14(11)16-6-4-12-10-18-8-7-15(12)19-16;12-7-9-1-3-10(4-2-9)11-5-6-13-8-14-11;1-3-4-2;1-2-3/h3-10,17H,1-2H3;1-4,7H,5-6,8H2;3-4H2,1-2H3;2-3H,1H3/b;;;3-2+
InChIKeyAJSGDXDZEJKKMO-NFQZDYBZSA-N
MW559.78 g/mol
LogP8.05
Rot. Bonds5

About butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde

butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde (PubChem CID 144621243) has the molecular formula C32H41N5O2S and a molecular weight of 559.78 g/mol. Its IUPAC name is butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde.

Molecular Properties

Compound Namebutane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
PubChem CID144621243
Molecular FormulaC32H41N5O2S
Molecular Weight559.78 g/mol
Exact Mass559.30
IUPAC Namebutane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
SMILESCCCC.CNc1ccc(C)c(-c2ccc3cnccc3n2)c1.O=Cc1ccc(N2CCOCS2)cc1.[H]/N=C/C
InChIInChI=1S/C16H15N3.C10H11NO2S.C4H10.C2H5N/c1-11-3-5-13(17-2)9-14(11)16-6-4-12-10-18-8-7-15(12)19-16;12-7-9-1-3-10(4-2-9)11-5-6-13-8-14-11;1-3-4-2;1-2-3/h3-10,17H,1-2H3;1-4,7H,5-6,8H2;3-4H2,1-2H3;2-3H,1H3/b;;;3-2+
InChIKeyAJSGDXDZEJKKMO-NFQZDYBZSA-N
XLogP8.05
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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
(E)-N-ethenyl-2-methylbut-2-en-1-imine;N-methylisoquinolin-7-amine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621895
N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621072
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-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
CID 123671663
4-methyl-3-(1,6-naphthyridin-2-yl)-N-[4-(1-oxothiazetidin-2-yl)cyclohexa-2,4-dien-1-yl]sulfanylaniline
CID 144621454
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 159117634
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
CID 118466566
N,4-dimethyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]aniline
CID 143943044
6-(4-methyl-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58094050
N-(4-morpholin-4-ylphenyl)-4-(1-propylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 67445017
benzaldehyde;N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;(3E)-3-chloro-N-methylhexa-1,3,5-trien-2-amine;ethane;prop-1-ene
CID 144621280

Frequently Asked Questions

What is the IUPAC name of butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde?
The IUPAC name of butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde (CID 144621243) is butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde.
What is the SMILES notation for butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde?
The canonical SMILES for butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde is CCCC.CNc1ccc(C)c(-c2ccc3cnccc3n2)c1.O=Cc1ccc(N2CCOCS2)cc1.[H]/N=C/C.
What is the InChIKey of butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde?
The InChIKey is AJSGDXDZEJKKMO-NFQZDYBZSA-N. The full InChI is InChI=1S/C16H15N3.C10H11NO2S.C4H10.C2H5N/c1-11-3-5-13(17-2)9-14(11)16-6-4-12-10-18-8-7-15(12)19-16;12-7-9-1-3-10(4-2-9)11-5-6-13-8-14-11;1-3-4-2;1-2-3/h3-10,17H,1-2H3;1-4,7H,5-6,8H2;3-4H2,1-2H3;2-3H,1H3/b;;;3-2+.
What are the key properties of butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde?
butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde has a molecular weight of 559.78 g/mol, XLogP of 8.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde is sourced from PubChem (CID 144621243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).