5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride

C12H25ClN2O2S — CID 120857963

IUPAC5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride
SMILESCC1CCS(=O)(=O)CCN1CC1CCNCC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-11-4-8-17(15,16)9-7-14(11)10-12-2-5-13-6-3-12;/h11-13H,2-10H2,1H3;1H
InChIKeyWTLVHBYYRVJHHQ-UHFFFAOYSA-N
MW296.86 g/mol
LogP0.92
Rot. Bonds2

About 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride

5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride (PubChem CID 120857963) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride
PubChem CID120857963
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC Name5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride
SMILESCC1CCS(=O)(=O)CCN1CC1CCNCC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-11-4-8-17(15,16)9-7-14(11)10-12-2-5-13-6-3-12;/h11-13H,2-10H2,1H3;1H
InChIKeyWTLVHBYYRVJHHQ-UHFFFAOYSA-N
XLogP0.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylpyrrolidin-1-yl)methyl]piperidine;dihydrochloride
CID 57445880
2,4-dimethyl-1-(piperidin-4-ylmethyl)piperazine;2-methylpropane
CID 165137195
2-methyl-1-(piperidin-4-ylmethyl)piperazine;propane
CID 156712071
2-methyl-1-(pyrrolidin-3-ylmethyl)piperidine;dihydrochloride
CID 56831717
7,7-dimethyl-2-(piperidin-4-ylmethyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115101135
4-piperidin-4-yl-1,4-thiazinane 1,1-dioxide;dihydrochloride
CID 71758395
3-methyl-4-(piperidin-4-ylmethylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 102884485
4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide
CID 115100681
(5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 124875354
1,2,3-trimethyl-4-(piperidin-4-ylmethyl)piperazine
CID 120854846
1,4-bis(piperidin-4-ylmethyl)piperazine;tetrahydrochloride
CID 18770386
1-ethylimino-4-(piperidin-4-ylmethyl)-1,4-thiazinane 1-oxide
CID 165137094

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride?
The IUPAC name of 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride (CID 120857963) is 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride.
What is the SMILES notation for 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride?
The canonical SMILES for 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride is CC1CCS(=O)(=O)CCN1CC1CCNCC1.Cl.
What is the InChIKey of 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride?
The InChIKey is WTLVHBYYRVJHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S.ClH/c1-11-4-8-17(15,16)9-7-14(11)10-12-2-5-13-6-3-12;/h11-13H,2-10H2,1H3;1H.
What are the key properties of 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride?
5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride has a molecular weight of 296.86 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride is sourced from PubChem (CID 120857963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).