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

C27H25FN4O3S — CID 90129824

IUPAC4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2F)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C27H25FN4O3S/c1-18-5-7-20(15-23(18)26-10-6-19-17-29-12-11-25(19)31-26)30-27(33)22-9-8-21(16-24(22)28)32-13-3-2-4-14-36(32,34)35/h5-12,15-17H,2-4,13-14H2,1H3,(H,30,33)
InChIKeyZCSVLHMCIBHGND-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.32
Rot. Bonds4

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

4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide (PubChem CID 90129824) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
PubChem CID90129824
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2F)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C27H25FN4O3S/c1-18-5-7-20(15-23(18)26-10-6-19-17-29-12-11-25(19)31-26)30-27(33)22-9-8-21(16-24(22)28)32-13-3-2-4-14-36(32,34)35/h5-12,15-17H,2-4,13-14H2,1H3,(H,30,33)
InChIKeyZCSVLHMCIBHGND-UHFFFAOYSA-N
XLogP5.32
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The IUPAC name of 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide (CID 90129824) is 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2F)cc1-c1ccc2cnccc2n1.
What is the InChIKey of 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
The InChIKey is ZCSVLHMCIBHGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-18-5-7-20(15-23(18)26-10-6-19-17-29-12-11-25(19)31-26)30-27(33)22-9-8-21(16-24(22)28)32-13-3-2-4-14-36(32,34)35/h5-12,15-17H,2-4,13-14H2,1H3,(H,30,33).
What are the key properties of 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide?
4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide has a molecular weight of 504.59 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazepan-2-yl)-2-fluoro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 90129824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).