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

C25H21ClN4O4S — CID 90129980

IUPACN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
SMILESCc1cc(N2CCOCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1
InChIInChI=1S/C25H21ClN4O4S/c1-16-12-19(30-10-11-34-15-35(30,32)33)4-5-20(16)25(31)28-18-3-6-22(26)21(13-18)24-7-2-17-14-27-9-8-23(17)29-24/h2-9,12-14H,10-11,15H2,1H3,(H,28,31)
InChIKeyVMFQDCTXVKFEIL-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.63
Rot. Bonds4

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

N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide (PubChem CID 90129980) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
PubChem CID90129980
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC NameN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
SMILESCc1cc(N2CCOCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1
InChIInChI=1S/C25H21ClN4O4S/c1-16-12-19(30-10-11-34-15-35(30,32)33)4-5-20(16)25(31)28-18-3-6-22(26)21(13-18)24-7-2-17-14-27-9-8-23(17)29-24/h2-9,12-14H,10-11,15H2,1H3,(H,28,31)
InChIKeyVMFQDCTXVKFEIL-UHFFFAOYSA-N
XLogP4.63
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide?
The IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide (CID 90129980) is N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide is Cc1cc(N2CCOCS2(=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-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide?
The InChIKey is VMFQDCTXVKFEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-16-12-19(30-10-11-34-15-35(30,32)33)4-5-20(16)25(31)28-18-3-6-22(26)21(13-18)24-7-2-17-14-27-9-8-23(17)29-24/h2-9,12-14H,10-11,15H2,1H3,(H,28,31).
What are the key properties of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide?
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide has a molecular weight of 508.99 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide is sourced from PubChem (CID 90129980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).