[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride

C13H25ClN2O2S — CID 120648013

IUPAC[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride
SMILESCOCC1(C(=O)N2CCCSCC2)CCNCC1.Cl
InChIInChI=1S/C13H24N2O2S.ClH/c1-17-11-13(3-5-14-6-4-13)12(16)15-7-2-9-18-10-8-15;/h14H,2-11H2,1H3;1H
InChIKeyDNVAYGCQQVUIHY-UHFFFAOYSA-N
MW308.88 g/mol
LogP1.39
Rot. Bonds3

About [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride

[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride (PubChem CID 120648013) has the molecular formula C13H25ClN2O2S and a molecular weight of 308.88 g/mol. Its IUPAC name is [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride
PubChem CID120648013
Molecular FormulaC13H25ClN2O2S
Molecular Weight308.88 g/mol
Exact Mass308.13
IUPAC Name[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride
SMILESCOCC1(C(=O)N2CCCSCC2)CCNCC1.Cl
InChIInChI=1S/C13H24N2O2S.ClH/c1-17-11-13(3-5-14-6-4-13)12(16)15-7-2-9-18-10-8-15;/h14H,2-11H2,1H3;1H
InChIKeyDNVAYGCQQVUIHY-UHFFFAOYSA-N
XLogP1.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-diazaspiro[5.6]dodecan-9-yl-[1-(methoxymethyl)cyclopropyl]methanone;hydrochloride
CID 154907919
[4-(methoxymethyl)piperidin-4-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120633382
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120617943
2-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120640227
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 120620516
2-azaspiro[4.5]decan-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120636328
[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624280
[4-(2-methoxyethyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640752
[4-(methoxymethyl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 120639468
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120640799
[4-(diethylaminomethyl)piperidin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120642749
[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120620661

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride?
The IUPAC name of [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride (CID 120648013) is [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride?
The canonical SMILES for [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride is COCC1(C(=O)N2CCCSCC2)CCNCC1.Cl.
What is the InChIKey of [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride?
The InChIKey is DNVAYGCQQVUIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S.ClH/c1-17-11-13(3-5-14-6-4-13)12(16)15-7-2-9-18-10-8-15;/h14H,2-11H2,1H3;1H.
What are the key properties of [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride?
[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride has a molecular weight of 308.88 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120648013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).