N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide

C25H21N3O2S — CID 144621779

IUPACN-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCS3=O)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H21N3O2S/c1-17-6-9-20(16-23(17)24-22-5-3-2-4-18(22)12-13-26-24)27-25(29)19-7-10-21(11-8-19)28-14-15-31(28)30/h2-13,16H,14-15H2,1H3,(H,27,29)
InChIKeyAJUQCFLNOHKJSO-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.95
Rot. Bonds4

About N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide

N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide (PubChem CID 144621779) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
PubChem CID144621779
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC NameN-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCS3=O)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H21N3O2S/c1-17-6-9-20(16-23(17)24-22-5-3-2-4-18(22)12-13-26-24)27-25(29)19-7-10-21(11-8-19)28-14-15-31(28)30/h2-13,16H,14-15H2,1H3,(H,27,29)
InChIKeyAJUQCFLNOHKJSO-UHFFFAOYSA-N
XLogP4.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide
CID 144621827
N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide;propane
CID 144621048
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide
CID 144621872
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118462918
4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118463170
N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621769
N-(1-benzofuran-5-yl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621161
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130319
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
CID 144620837

Frequently Asked Questions

What is the IUPAC name of N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide?
The IUPAC name of N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide (CID 144621779) is N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide.
What is the SMILES notation for N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide?
The canonical SMILES for N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCS3=O)cc2)cc1-c1nccc2ccccc12.
What is the InChIKey of N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide?
The InChIKey is AJUQCFLNOHKJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-17-6-9-20(16-23(17)24-22-5-3-2-4-18(22)12-13-26-24)27-25(29)19-7-10-21(11-8-19)28-14-15-31(28)30/h2-13,16H,14-15H2,1H3,(H,27,29).
What are the key properties of N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide?
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide has a molecular weight of 427.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide is sourced from PubChem (CID 144621779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).