7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride

C20H28Cl2N2O2S — CID 154892009

IUPAC7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(CC2CCCNC2)CCO3)s1.Cl.Cl
InChIInChI=1S/C20H26N2O2S.2ClH/c1-14-4-5-19(25-14)16-9-17-13-22(12-15-3-2-6-21-11-15)7-8-24-20(17)18(23)10-16;;/h4-5,9-10,15,21,23H,2-3,6-8,11-13H2,1H3;2*1H
InChIKeyAGINDXBZKCNLRE-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.47
Rot. Bonds3

About 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride

7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride (PubChem CID 154892009) has the molecular formula C20H28Cl2N2O2S and a molecular weight of 431.43 g/mol. Its IUPAC name is 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride.

Molecular Properties

Compound Name7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride
PubChem CID154892009
Molecular FormulaC20H28Cl2N2O2S
Molecular Weight431.43 g/mol
Exact Mass430.12
IUPAC Name7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(CC2CCCNC2)CCO3)s1.Cl.Cl
InChIInChI=1S/C20H26N2O2S.2ClH/c1-14-4-5-19(25-14)16-9-17-13-22(12-15-3-2-6-21-11-15)7-8-24-20(17)18(23)10-16;;/h4-5,9-10,15,21,23H,2-3,6-8,11-13H2,1H3;2*1H
InChIKeyAGINDXBZKCNLRE-UHFFFAOYSA-N
XLogP4.47
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738140
7-(5-chloro-2-pyridinyl)-4-[[(3S)-pyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95221888
7-(5-chloro-2-pyridinyl)-4-(cyclobutylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756892
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 56709474
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-ol;hydrochloride
CID 119930578
methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
CID 95227535
1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
CID 56751039
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200315
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 53408753
2-(piperidin-3-ylmethyl)-1,3-dihydroisoindole
CID 62205557
5-(piperidin-3-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
CID 119929943

Frequently Asked Questions

What is the IUPAC name of 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride?
The IUPAC name of 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride (CID 154892009) is 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride.
What is the SMILES notation for 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride?
The canonical SMILES for 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride is Cc1ccc(-c2cc(O)c3c(c2)CN(CC2CCCNC2)CCO3)s1.Cl.Cl.
What is the InChIKey of 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride?
The InChIKey is AGINDXBZKCNLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.2ClH/c1-14-4-5-19(25-14)16-9-17-13-22(12-15-3-2-6-21-11-15)7-8-24-20(17)18(23)10-16;;/h4-5,9-10,15,21,23H,2-3,6-8,11-13H2,1H3;2*1H.
What are the key properties of 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride?
7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride has a molecular weight of 431.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride is sourced from PubChem (CID 154892009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).