4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide

C26H28FN3O2S — CID 58111660

IUPAC4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2cc(CNC3CCSCC3)cnc2c1F)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C26H28FN3O2S/c27-24-23(30-26(31)19-3-6-22(7-4-19)32-16-17-1-2-17)8-5-20-13-18(15-29-25(20)24)14-28-21-9-11-33-12-10-21/h3-8,13,15,17,21,28H,1-2,9-12,14,16H2,(H,30,31)
InChIKeyAJPUNMIFTFWFAW-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.40
Rot. Bonds8

About 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide

4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide (PubChem CID 58111660) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
PubChem CID58111660
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC Name4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2cc(CNC3CCSCC3)cnc2c1F)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C26H28FN3O2S/c27-24-23(30-26(31)19-3-6-22(7-4-19)32-16-17-1-2-17)8-5-20-13-18(15-29-25(20)24)14-28-21-9-11-33-12-10-21/h3-8,13,15,17,21,28H,1-2,9-12,14,16H2,(H,30,31)
InChIKeyAJPUNMIFTFWFAW-UHFFFAOYSA-N
XLogP5.40
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide 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

4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
CID 58111661
4-(cyclopropylmethoxy)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18435902
4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide
CID 58111639
4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide
CID 58111701
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083272
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083298
N-[3-(aminomethyl)-8-methylquinolin-7-yl]-4-(cyclopropylmethoxy)-2-fluorobenzamide
CID 58111704
N-[8-methyl-3-[(2-methylpropylamino)methyl]quinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083280
N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083319
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide
CID 58111630
N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083283
4-(cyclopropylmethoxy)-N-[2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-1,7-dimethylindol-6-yl]benzamide
CID 70968028

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide (CID 58111660) is 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide is O=C(Nc1ccc2cc(CNC3CCSCC3)cnc2c1F)c1ccc(OCC2CC2)cc1.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide?
The InChIKey is AJPUNMIFTFWFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c27-24-23(30-26(31)19-3-6-22(7-4-19)32-16-17-1-2-17)8-5-20-13-18(15-29-25(20)24)14-28-21-9-11-33-12-10-21/h3-8,13,15,17,21,28H,1-2,9-12,14,16H2,(H,30,31).
What are the key properties of 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide?
4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide has a molecular weight of 465.59 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-N-[8-fluoro-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide is sourced from PubChem (CID 58111660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).