2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide

C26H23ClN4OS — CID 144621827

IUPAC2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide
SMILESC=S1NCCN1c1ccc(C(=O)Nc2ccc(C)c(-c3nccc4ccccc34)c2)c(Cl)c1
InChIInChI=1S/C26H23ClN4OS/c1-17-7-8-19(15-23(17)25-21-6-4-3-5-18(21)11-12-28-25)30-26(32)22-10-9-20(16-24(22)27)31-14-13-29-33(31)2/h3-12,15-16,29H,2,13-14H2,1H3,(H,30,32)
InChIKeyWDYAUUVURFEQDU-UHFFFAOYSA-N
MW475.02 g/mol
LogP6.06
Rot. Bonds4

About 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide

2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide (PubChem CID 144621827) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide
PubChem CID144621827
Molecular FormulaC26H23ClN4OS
Molecular Weight475.02 g/mol
Exact Mass474.13
IUPAC Name2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide
SMILESC=S1NCCN1c1ccc(C(=O)Nc2ccc(C)c(-c3nccc4ccccc34)c2)c(Cl)c1
InChIInChI=1S/C26H23ClN4OS/c1-17-7-8-19(15-23(17)25-21-6-4-3-5-18(21)11-12-28-25)30-26(32)22-10-9-20(16-24(22)27)31-14-13-29-33(31)2/h3-12,15-16,29H,2,13-14H2,1H3,(H,30,32)
InChIKeyWDYAUUVURFEQDU-UHFFFAOYSA-N
XLogP6.06
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 70933679
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654
2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide
CID 70933669
N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144621361
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144620827

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide (CID 144621827) is 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide is C=S1NCCN1c1ccc(C(=O)Nc2ccc(C)c(-c3nccc4ccccc34)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide?
The InChIKey is WDYAUUVURFEQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c1-17-7-8-19(15-23(17)25-21-6-4-3-5-18(21)11-12-28-25)30-26(32)22-10-9-20(16-24(22)27)31-14-13-29-33(31)2/h3-12,15-16,29H,2,13-14H2,1H3,(H,30,32).
What are the key properties of 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide?
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide has a molecular weight of 475.02 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide is sourced from PubChem (CID 144621827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).