4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide

C27H26N4O3S — CID 90130047

IUPAC4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
SMILESCc1cc(N2CCCCS2(=O)=O)ccc1C(=O)Nc1ccc(C)c(-c2ccc3cnccc3n2)c1
InChIInChI=1S/C27H26N4O3S/c1-18-5-7-21(16-24(18)26-10-6-20-17-28-12-11-25(20)30-26)29-27(32)23-9-8-22(15-19(23)2)31-13-3-4-14-35(31,33)34/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,32)
InChIKeyORHVSCBTACCTFZ-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.10
Rot. Bonds4

About 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide

4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide (PubChem CID 90130047) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
PubChem CID90130047
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
SMILESCc1cc(N2CCCCS2(=O)=O)ccc1C(=O)Nc1ccc(C)c(-c2ccc3cnccc3n2)c1
InChIInChI=1S/C27H26N4O3S/c1-18-5-7-21(16-24(18)26-10-6-20-17-28-12-11-25(20)30-26)29-27(32)23-9-8-22(15-19(23)2)31-13-3-4-14-35(31,33)34/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,32)
InChIKeyORHVSCBTACCTFZ-UHFFFAOYSA-N
XLogP5.10
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
CID 118466566
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 118463035
4-(1,1-dioxothiazetidin-2-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzamide
CID 90129755
N-(3-benzamido-4-methylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 90130016
N-(3-chlorophenyl)-5-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide
CID 151521075
N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
CID 123671663
N-(3-amino-4-methoxyphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 119420115
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3-isoquinolin-1-ylphenyl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 158606981
2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 118463198
4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
CID 90129813
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(1,6-naphthyridin-5-yl)phenyl]benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 160703858
(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
CID 119942706

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide (CID 90130047) is 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide is Cc1cc(N2CCCCS2(=O)=O)ccc1C(=O)Nc1ccc(C)c(-c2ccc3cnccc3n2)c1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The InChIKey is ORHVSCBTACCTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18-5-7-21(16-24(18)26-10-6-20-17-28-12-11-25(20)30-26)29-27(32)23-9-8-22(15-19(23)2)31-13-3-4-14-35(31,33)34/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,32).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide has a molecular weight of 486.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 90130047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).