N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane

C27H32ClN3O2S — CID 144621649

IUPACN-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
SMILESCCC.COc1ccnc(-c2cc(NC(=O)c3ccc(N4CCCCCS4)cc3)ccc2Cl)c1
InChIInChI=1S/C24H24ClN3O2S.C3H8/c1-30-20-11-12-26-23(16-20)21-15-18(7-10-22(21)25)27-24(29)17-5-8-19(9-6-17)28-13-3-2-4-14-31-28;1-3-2/h5-12,15-16H,2-4,13-14H2,1H3,(H,27,29);3H2,1-2H3
InChIKeyDBLKMERPGHVORM-UHFFFAOYSA-N
MW498.09 g/mol
LogP7.72
Rot. Bonds5

About N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane

N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane (PubChem CID 144621649) has the molecular formula C27H32ClN3O2S and a molecular weight of 498.09 g/mol. Its IUPAC name is N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane.

Molecular Properties

Compound NameN-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
PubChem CID144621649
Molecular FormulaC27H32ClN3O2S
Molecular Weight498.09 g/mol
Exact Mass497.19
IUPAC NameN-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
SMILESCCC.COc1ccnc(-c2cc(NC(=O)c3ccc(N4CCCCCS4)cc3)ccc2Cl)c1
InChIInChI=1S/C24H24ClN3O2S.C3H8/c1-30-20-11-12-26-23(16-20)21-15-18(7-10-22(21)25)27-24(29)17-5-8-19(9-6-17)28-13-3-2-4-14-31-28;1-3-2/h5-12,15-16H,2-4,13-14H2,1H3,(H,27,29);3H2,1-2H3
InChIKeyDBLKMERPGHVORM-UHFFFAOYSA-N
XLogP7.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.09
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-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

chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
CID 144621089
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038
N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 118462952
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
CID 144621535
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
N-[4-chloro-3-(4-chloro-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 118463175
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene
CID 144621300
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine
CID 144621315
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
CID 144621532
butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
CID 144621480

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane?
The IUPAC name of N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane (CID 144621649) is N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane.
What is the SMILES notation for N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane?
The canonical SMILES for N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane is CCC.COc1ccnc(-c2cc(NC(=O)c3ccc(N4CCCCCS4)cc3)ccc2Cl)c1.
What is the InChIKey of N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane?
The InChIKey is DBLKMERPGHVORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S.C3H8/c1-30-20-11-12-26-23(16-20)21-15-18(7-10-22(21)25)27-24(29)17-5-8-19(9-6-17)28-13-3-2-4-14-31-28;1-3-2/h5-12,15-16H,2-4,13-14H2,1H3,(H,27,29);3H2,1-2H3.
What are the key properties of N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane?
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane has a molecular weight of 498.09 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane is sourced from PubChem (CID 144621649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).