N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride

C25H30ClFN4O2S — CID 44527483

IUPACN-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCS5)CC3)c2c1.Cl
InChIInChI=1S/C25H29FN4O2S.ClH/c1-31-19-2-3-23-21(13-19)20(22(26)15-29-23)6-9-30-7-4-17(5-8-30)27-14-18-12-25-24(16-28-18)32-10-11-33-25;/h2-3,12-13,15-17,27H,4-11,14H2,1H3;1H
InChIKeyGDQGZJVQBAQHKI-UHFFFAOYSA-N
MW505.06 g/mol
LogP4.48
Rot. Bonds7

About N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride

N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride (PubChem CID 44527483) has the molecular formula C25H30ClFN4O2S and a molecular weight of 505.06 g/mol. Its IUPAC name is N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride
PubChem CID44527483
Molecular FormulaC25H30ClFN4O2S
Molecular Weight505.06 g/mol
Exact Mass504.18
IUPAC NameN-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCS5)CC3)c2c1.Cl
InChIInChI=1S/C25H29FN4O2S.ClH/c1-31-19-2-3-23-21(13-19)20(22(26)15-29-23)6-9-30-7-4-17(5-8-30)27-14-18-12-25-24(16-28-18)32-10-11-33-25;/h2-3,12-13,15-17,27H,4-11,14H2,1H3;1H
InChIKeyGDQGZJVQBAQHKI-UHFFFAOYSA-N
XLogP4.48
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.06
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride?
The IUPAC name of N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride (CID 44527483) is N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride is COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCS5)CC3)c2c1.Cl.
What is the InChIKey of N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride?
The InChIKey is GDQGZJVQBAQHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S.ClH/c1-31-19-2-3-23-21(13-19)20(22(26)15-29-23)6-9-30-7-4-17(5-8-30)27-14-18-12-25-24(16-28-18)32-10-11-33-25;/h2-3,12-13,15-17,27H,4-11,14H2,1H3;1H.
What are the key properties of N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride?
N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride has a molecular weight of 505.06 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 44527483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).