2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane

C43H46N4OS — CID 144621648

IUPAC2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
SMILESCCC.Cc1ccc(NC(=O)c2ccc(N3CCCCCS3)cc2)cc1-c1ccc2ccccc2n1.Cc1ccccc1-c1ccccn1
InChIInChI=1S/C28H27N3OS.C12H11N.C3H8/c1-20-9-13-23(19-25(20)27-16-12-21-7-3-4-8-26(21)30-27)29-28(32)22-10-14-24(15-11-22)31-17-5-2-6-18-33-31;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-3-2/h3-4,7-16,19H,2,5-6,17-18H2,1H3,(H,29,32);2-9H,1H3;3H2,1-2H3
InChIKeyOVOVWIXWWADZNU-UHFFFAOYSA-N
MW666.94 g/mol
LogP11.57
Rot. Bonds5

About 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane

2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane (PubChem CID 144621648) has the molecular formula C43H46N4OS and a molecular weight of 666.94 g/mol. Its IUPAC name is 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane.

Molecular Properties

Compound Name2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
PubChem CID144621648
Molecular FormulaC43H46N4OS
Molecular Weight666.94 g/mol
Exact Mass666.34
IUPAC Name2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
SMILESCCC.Cc1ccc(NC(=O)c2ccc(N3CCCCCS3)cc2)cc1-c1ccc2ccccc2n1.Cc1ccccc1-c1ccccn1
InChIInChI=1S/C28H27N3OS.C12H11N.C3H8/c1-20-9-13-23(19-25(20)27-16-12-21-7-3-4-8-26(21)30-27)29-28(32)22-10-14-24(15-11-22)31-17-5-2-6-18-33-31;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-3-2/h3-4,7-16,19H,2,5-6,17-18H2,1H3,(H,29,32);2-9H,1H3;3H2,1-2H3
InChIKeyOVOVWIXWWADZNU-UHFFFAOYSA-N
XLogP11.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.94
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide;propane
CID 144621048
N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
CID 144621888
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
4-(1,1-dioxothiazetidin-2-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzamide
CID 90129755
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
CID 144621535
buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide
CID 144621867
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
CID 144621532
chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
CID 144621089

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane?
The IUPAC name of 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane (CID 144621648) is 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane.
What is the SMILES notation for 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane?
The canonical SMILES for 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane is CCC.Cc1ccc(NC(=O)c2ccc(N3CCCCCS3)cc2)cc1-c1ccc2ccccc2n1.Cc1ccccc1-c1ccccn1.
What is the InChIKey of 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane?
The InChIKey is OVOVWIXWWADZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3OS.C12H11N.C3H8/c1-20-9-13-23(19-25(20)27-16-12-21-7-3-4-8-26(21)30-27)29-28(32)22-10-14-24(15-11-22)31-17-5-2-6-18-33-31;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-3-2/h3-4,7-16,19H,2,5-6,17-18H2,1H3,(H,29,32);2-9H,1H3;3H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane?
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane has a molecular weight of 666.94 g/mol, XLogP of 11.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane is sourced from PubChem (CID 144621648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).