N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

C25H21ClN4O3S — CID 90129769

IUPACN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C25H21ClN4O3S/c26-23-8-5-19(15-21(23)24-22-16-27-11-9-17(22)10-12-28-24)29-25(31)18-3-6-20(7-4-18)30-13-1-2-14-34(30,32)33/h3-12,15-16H,1-2,13-14H2,(H,29,31)
InChIKeyGFXZRDBHTTYQOK-UHFFFAOYSA-N
MW492.99 g/mol
LogP5.13
Rot. Bonds4

About N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 90129769) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID90129769
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC NameN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C25H21ClN4O3S/c26-23-8-5-19(15-21(23)24-22-16-27-11-9-17(22)10-12-28-24)29-25(31)18-3-6-20(7-4-18)30-13-1-2-14-34(30,32)33/h3-12,15-16H,1-2,13-14H2,(H,29,31)
InChIKeyGFXZRDBHTTYQOK-UHFFFAOYSA-N
XLogP5.13
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (CID 90129769) is N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is GFXZRDBHTTYQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c26-23-8-5-19(15-21(23)24-22-16-27-11-9-17(22)10-12-28-24)29-25(31)18-3-6-20(7-4-18)30-13-1-2-14-34(30,32)33/h3-12,15-16H,1-2,13-14H2,(H,29,31).
What are the key properties of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 492.99 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 90129769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).