N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide

C25H22ClN5O3S — CID 118466566

IUPACN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
SMILESCc1cc(N2CCCNS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1
InChIInChI=1S/C25H22ClN5O3S/c1-16-13-19(31-12-2-10-28-35(31,33)34)5-6-20(16)25(32)29-18-4-7-22(26)21(14-18)24-8-3-17-15-27-11-9-23(17)30-24/h3-9,11,13-15,28H,2,10,12H2,1H3,(H,29,32)
InChIKeyOJIPAEOMJSZCHU-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.56
Rot. Bonds4

About N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide

N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide (PubChem CID 118466566) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
PubChem CID118466566
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC NameN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
SMILESCc1cc(N2CCCNS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1
InChIInChI=1S/C25H22ClN5O3S/c1-16-13-19(31-12-2-10-28-35(31,33)34)5-6-20(16)25(32)29-18-4-7-22(26)21(14-18)24-8-3-17-15-27-11-9-23(17)30-24/h3-9,11,13-15,28H,2,10,12H2,1H3,(H,29,32)
InChIKeyOJIPAEOMJSZCHU-UHFFFAOYSA-N
XLogP4.56
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide?
The IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide (CID 118466566) is N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide is Cc1cc(N2CCCNS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1.
What is the InChIKey of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide?
The InChIKey is OJIPAEOMJSZCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c1-16-13-19(31-12-2-10-28-35(31,33)34)5-6-20(16)25(32)29-18-4-7-22(26)21(14-18)24-8-3-17-15-27-11-9-23(17)30-24/h3-9,11,13-15,28H,2,10,12H2,1H3,(H,29,32).
What are the key properties of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide?
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide has a molecular weight of 508.00 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 118466566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).