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

C25H20Cl2N4O3S — CID 90130020

IUPAC2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C25H20Cl2N4O3S/c26-21-7-4-17(13-20(21)24-8-3-16-15-28-10-9-23(16)30-24)29-25(32)19-6-5-18(14-22(19)27)31-11-1-2-12-35(31,33)34/h3-10,13-15H,1-2,11-12H2,(H,29,32)
InChIKeyQSJRJFYUQVBSAS-UHFFFAOYSA-N
MW527.43 g/mol
LogP5.79
Rot. Bonds4

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

2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 90130020) has the molecular formula C25H20Cl2N4O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID90130020
Molecular FormulaC25H20Cl2N4O3S
Molecular Weight527.43 g/mol
Exact Mass526.06
IUPAC Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C25H20Cl2N4O3S/c26-21-7-4-17(13-20(21)24-8-3-16-15-28-10-9-23(16)30-24)29-25(32)19-6-5-18(14-22(19)27)31-11-1-2-12-35(31,33)34/h3-10,13-15H,1-2,11-12H2,(H,29,32)
InChIKeyQSJRJFYUQVBSAS-UHFFFAOYSA-N
XLogP5.79
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (CID 90130020) is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCCCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is QSJRJFYUQVBSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3S/c26-21-7-4-17(13-20(21)24-8-3-16-15-28-10-9-23(16)30-24)29-25(32)19-6-5-18(14-22(19)27)31-11-1-2-12-35(31,33)34/h3-10,13-15H,1-2,11-12H2,(H,29,32).
What are the key properties of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 527.43 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 90130020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).