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

C25H21ClN4O3S — CID 90130012

IUPACN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1
InChIInChI=1S/C25H21ClN4O3S/c1-16-13-19(30-11-2-12-34(30,32)33)5-6-20(16)25(31)28-18-4-7-22(26)21(14-18)24-8-3-17-15-27-10-9-23(17)29-24/h3-10,13-15H,2,11-12H2,1H3,(H,28,31)
InChIKeyLVBANNJFCRAGRD-UHFFFAOYSA-N
MW492.99 g/mol
LogP5.05
Rot. Bonds4

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

N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide (PubChem CID 90130012) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
PubChem CID90130012
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC NameN-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1
InChIInChI=1S/C25H21ClN4O3S/c1-16-13-19(30-11-2-12-34(30,32)33)5-6-20(16)25(31)28-18-4-7-22(26)21(14-18)24-8-3-17-15-27-10-9-23(17)29-24/h3-10,13-15H,2,11-12H2,1H3,(H,28,31)
InChIKeyLVBANNJFCRAGRD-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
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-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide?
The IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide (CID 90130012) is N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-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-thiazolidin-2-yl)-2-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide is Cc1cc(N2CCCS2(=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-thiazolidin-2-yl)-2-methylbenzamide?
The InChIKey is LVBANNJFCRAGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-16-13-19(30-11-2-12-34(30,32)33)5-6-20(16)25(31)28-18-4-7-22(26)21(14-18)24-8-3-17-15-27-10-9-23(17)29-24/h3-10,13-15H,2,11-12H2,1H3,(H,28,31).
What are the key properties of N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide?
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide has a molecular weight of 492.99 g/mol, XLogP of 5.05, 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-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide is sourced from PubChem (CID 90130012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).