[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone

C22H26N2O2S — CID 67821613

IUPAC[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(CNCC2CSc3ccccc3O2)CC1
InChIInChI=1S/C22H26N2O2S/c25-22(18-6-2-1-3-7-18)24-12-10-17(11-13-24)14-23-15-19-16-27-21-9-5-4-8-20(21)26-19/h1-9,17,19,23H,10-16H2
InChIKeyKVJWJLBXSFLLFH-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.68
Rot. Bonds5

About [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone

[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone (PubChem CID 67821613) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone
PubChem CID67821613
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(CNCC2CSc3ccccc3O2)CC1
InChIInChI=1S/C22H26N2O2S/c25-22(18-6-2-1-3-7-18)24-12-10-17(11-13-24)14-23-15-19-16-27-21-9-5-4-8-20(21)26-19/h1-9,17,19,23H,10-16H2
InChIKeyKVJWJLBXSFLLFH-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
N-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119647060
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(2S,5R)-5-(aminomethyl)-N-[(1-benzoylpiperidin-4-yl)methyl]oxolane-2-carboxamide
CID 120794252
1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea
CID 121440834
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
N-[(1-benzoylpiperidin-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 136527096
3-(1-benzoylpiperidin-4-yl)-N-(cyclohexylmethyl)propanamide
CID 91913388
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
[4-[2-(azetidin-3-yl)ethyl]piperidin-1-yl]-phenylmethanone
CID 90953914
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone (CID 67821613) is [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(CNCC2CSc3ccccc3O2)CC1.
What is the InChIKey of [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is KVJWJLBXSFLLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-22(18-6-2-1-3-7-18)24-12-10-17(11-13-24)14-23-15-19-16-27-21-9-5-4-8-20(21)26-19/h1-9,17,19,23H,10-16H2.
What are the key properties of [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone?
[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 382.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 67821613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).