1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol

C20H26N2O2S — CID 118755726

IUPAC1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
SMILESCN1CCC(O)(c2ccc3c(c2)CN(Cc2cccs2)CCO3)CC1
InChIInChI=1S/C20H26N2O2S/c1-21-8-6-20(23,7-9-21)17-4-5-19-16(13-17)14-22(10-11-24-19)15-18-3-2-12-25-18/h2-5,12-13,23H,6-11,14-15H2,1H3
InChIKeyVWUMHLCVEARYFS-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.06
Rot. Bonds3

About 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol

1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol (PubChem CID 118755726) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
PubChem CID118755726
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
SMILESCN1CCC(O)(c2ccc3c(c2)CN(Cc2cccs2)CCO3)CC1
InChIInChI=1S/C20H26N2O2S/c1-21-8-6-20(23,7-9-21)17-4-5-19-16(13-17)14-22(10-11-24-19)15-18-3-2-12-25-18/h2-5,12-13,23H,6-11,14-15H2,1H3
InChIKeyVWUMHLCVEARYFS-UHFFFAOYSA-N
XLogP3.06
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol with MolForge

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Related Compounds

1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
CID 42398054
1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
CID 42418450
1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965675
1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 42171977
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 91837409
(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine
CID 121199772
propane;4-(thiophen-2-ylmethyl)morpholine
CID 142296614
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
1-methyl-3-thiophen-2-ylpyrrolidin-3-ol
CID 62976900
1-(2,3-dihydro-1-benzofuran-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 104542080
[4-methyl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanol
CID 104695288
(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372125

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol?
The IUPAC name of 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol (CID 118755726) is 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol.
What is the SMILES notation for 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol?
The canonical SMILES for 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol is CN1CCC(O)(c2ccc3c(c2)CN(Cc2cccs2)CCO3)CC1.
What is the InChIKey of 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol?
The InChIKey is VWUMHLCVEARYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-21-8-6-20(23,7-9-21)17-4-5-19-16(13-17)14-22(10-11-24-19)15-18-3-2-12-25-18/h2-5,12-13,23H,6-11,14-15H2,1H3.
What are the key properties of 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol?
1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol has a molecular weight of 358.51 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol is sourced from PubChem (CID 118755726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).