(4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride

C15H26Cl2N4O2S — CID 119863974

IUPAC(4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCOC1(C(=O)N2CCCN(c3nccs3)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N4O2S.2ClH/c1-21-15(3-5-16-6-4-15)13(20)18-8-2-9-19(11-10-18)14-17-7-12-22-14;;/h7,12,16H,2-6,8-11H2,1H3;2*1H
InChIKeyYXWNXOATZAWIAB-UHFFFAOYSA-N
MW397.37 g/mol
LogP1.79
Rot. Bonds3

About (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride

(4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride (PubChem CID 119863974) has the molecular formula C15H26Cl2N4O2S and a molecular weight of 397.37 g/mol. Its IUPAC name is (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride
PubChem CID119863974
Molecular FormulaC15H26Cl2N4O2S
Molecular Weight397.37 g/mol
Exact Mass396.12
IUPAC Name(4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCOC1(C(=O)N2CCCN(c3nccs3)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N4O2S.2ClH/c1-21-15(3-5-16-6-4-15)13(20)18-8-2-9-19(11-10-18)14-17-7-12-22-14;;/h7,12,16H,2-6,8-11H2,1H3;2*1H
InChIKeyYXWNXOATZAWIAB-UHFFFAOYSA-N
XLogP1.79
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119899792
(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119710373
(1-aminocyclohexyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24691325
piperidin-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119863925
1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone
CID 113265250
[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119864358
3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 119863971
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
(4,4-dimethylazepan-1-yl)-(4-methoxypiperidin-4-yl)methanone;hydrochloride
CID 119803723
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 119863940

Frequently Asked Questions

What is the IUPAC name of (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The IUPAC name of (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride (CID 119863974) is (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The canonical SMILES for (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride is COC1(C(=O)N2CCCN(c3nccs3)CC2)CCNCC1.Cl.Cl.
What is the InChIKey of (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The InChIKey is YXWNXOATZAWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S.2ClH/c1-21-15(3-5-16-6-4-15)13(20)18-8-2-9-19(11-10-18)14-17-7-12-22-14;;/h7,12,16H,2-6,8-11H2,1H3;2*1H.
What are the key properties of (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
(4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride has a molecular weight of 397.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119863974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).