[4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride

C17H29Cl2N3O2S — CID 120940816

IUPAC[4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1nc(C2CCCN(C(=O)C3(CN)CCOCC3)C2)sc1C.Cl.Cl
InChIInChI=1S/C17H27N3O2S.2ClH/c1-12-13(2)23-15(19-12)14-4-3-7-20(10-14)16(21)17(11-18)5-8-22-9-6-17;;/h14H,3-11,18H2,1-2H3;2*1H
InChIKeyONTDKRYFKVHYTE-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.07
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride

[4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 120940816) has the molecular formula C17H29Cl2N3O2S and a molecular weight of 410.41 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID120940816
Molecular FormulaC17H29Cl2N3O2S
Molecular Weight410.41 g/mol
Exact Mass409.14
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1nc(C2CCCN(C(=O)C3(CN)CCOCC3)C2)sc1C.Cl.Cl
InChIInChI=1S/C17H27N3O2S.2ClH/c1-12-13(2)23-15(19-12)14-4-3-7-20(10-14)16(21)17(11-18)5-8-22-9-6-17;;/h14H,3-11,18H2,1-2H3;2*1H
InChIKeyONTDKRYFKVHYTE-UHFFFAOYSA-N
XLogP3.07
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone
CID 95777919
[4-(aminomethyl)oxan-4-yl]-(3-methoxypiperidin-1-yl)methanone;hydrochloride
CID 120925164
[1-(cyclopropylamino)cyclobutyl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 154784795
(3S)-1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 115439749
1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95777917
[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120930200
[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 95777950
[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(furan-3-yl)methanone
CID 95777886
N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-2-methylpropanamide;hydrochloride
CID 120929371
2-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]acetic acid
CID 119135139
[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(furan-2-yl)methanone
CID 95777767
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(aminomethyl)oxan-4-yl]methanone;hydrochloride
CID 120933101

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (CID 120940816) is [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is Cc1nc(C2CCCN(C(=O)C3(CN)CCOCC3)C2)sc1C.Cl.Cl.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is ONTDKRYFKVHYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.2ClH/c1-12-13(2)23-15(19-12)14-4-3-7-20(10-14)16(21)17(11-18)5-8-22-9-6-17;;/h14H,3-11,18H2,1-2H3;2*1H.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
[4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 410.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120940816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).