6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride

C12H25ClN2S — CID 120853474

IUPAC6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride
SMILESCC1CSCCN(CC2CCCNC2)C1.Cl
InChIInChI=1S/C12H24N2S.ClH/c1-11-8-14(5-6-15-10-11)9-12-3-2-4-13-7-12;/h11-13H,2-10H2,1H3;1H
InChIKeyQHZRACZLBYZVFR-UHFFFAOYSA-N
MW264.87 g/mol
LogP2.09
Rot. Bonds2

About 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride

6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride (PubChem CID 120853474) has the molecular formula C12H25ClN2S and a molecular weight of 264.87 g/mol. Its IUPAC name is 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride.

Molecular Properties

Compound Name6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride
PubChem CID120853474
Molecular FormulaC12H25ClN2S
Molecular Weight264.87 g/mol
Exact Mass264.14
IUPAC Name6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride
SMILESCC1CSCCN(CC2CCCNC2)C1.Cl
InChIInChI=1S/C12H24N2S.ClH/c1-11-8-14(5-6-15-10-11)9-12-3-2-4-13-7-12;/h11-13H,2-10H2,1H3;1H
InChIKeyQHZRACZLBYZVFR-UHFFFAOYSA-N
XLogP2.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.87
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(3-methylpiperidin-1-yl)methyl]azepane
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5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane
CID 130659365
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 79187862
3-methyl-1-(piperidin-3-ylmethyl)piperidin-4-ol;hydrochloride
CID 120848616
(3S)-3-methyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 86323532
3,3,5-trimethyl-1-(piperidin-3-ylmethyl)piperidine;hydrochloride
CID 120848754
(3R)-1-(piperidin-3-ylmethyl)pyrrolidin-3-ol;hydrochloride
CID 130662876
1-(piperidin-3-ylmethyl)-3-propan-2-ylpiperidine
CID 120848696
1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane
CID 175833983
3-(methoxymethyl)-1-(piperidin-3-ylmethyl)piperidine
CID 103815846
2-[2-methyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]ethanol;hydrochloride
CID 120849803

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride?
The IUPAC name of 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride (CID 120853474) is 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride.
What is the SMILES notation for 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride?
The canonical SMILES for 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride is CC1CSCCN(CC2CCCNC2)C1.Cl.
What is the InChIKey of 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride?
The InChIKey is QHZRACZLBYZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S.ClH/c1-11-8-14(5-6-15-10-11)9-12-3-2-4-13-7-12;/h11-13H,2-10H2,1H3;1H.
What are the key properties of 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride?
6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride has a molecular weight of 264.87 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride is sourced from PubChem (CID 120853474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).