9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C21H28N2O2S — CID 118760119

IUPAC9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCc1ccc(-c2cc3c(c(OCC4CCCN(C)C4)c2)OCCNC3)s1
InChIInChI=1S/C21H28N2O2S/c1-15-5-6-20(26-15)17-10-18-12-22-7-9-24-21(18)19(11-17)25-14-16-4-3-8-23(2)13-16/h5-6,10-11,16,22H,3-4,7-9,12-14H2,1-2H3
InChIKeyBFIVJJNKEKHPKU-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.93
Rot. Bonds4

About 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 118760119) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID118760119
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCc1ccc(-c2cc3c(c(OCC4CCCN(C)C4)c2)OCCNC3)s1
InChIInChI=1S/C21H28N2O2S/c1-15-5-6-20(26-15)17-10-18-12-22-7-9-24-21(18)19(11-17)25-14-16-4-3-8-23(2)13-16/h5-6,10-11,16,22H,3-4,7-9,12-14H2,1-2H3
InChIKeyBFIVJJNKEKHPKU-UHFFFAOYSA-N
XLogP3.93
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine 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

1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
CID 45230083
4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42165060
[9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone
CID 98329115
1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 45223020
7-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076629
9-methoxy-4-[(1-methylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56745175
7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride
CID 154892009
2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 45226662
1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 45173961
1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-2-ol
CID 56709027
8-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075706
7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 118760242

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 118760119) is 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is Cc1ccc(-c2cc3c(c(OCC4CCCN(C)C4)c2)OCCNC3)s1.
What is the InChIKey of 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is BFIVJJNKEKHPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15-5-6-20(26-15)17-10-18-12-22-7-9-24-21(18)19(11-17)25-14-16-4-3-8-23(2)13-16/h5-6,10-11,16,22H,3-4,7-9,12-14H2,1-2H3.
What are the key properties of 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 372.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 118760119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).