methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride

C17H28Cl2N4O3S — CID 167828237

IUPACmethyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride
SMILESCOC(=O)c1sc(N2CCN(C(=O)C3CCC(N)CC3)CC2)nc1C.Cl.Cl
InChIInChI=1S/C17H26N4O3S.2ClH/c1-11-14(16(23)24-2)25-17(19-11)21-9-7-20(8-10-21)15(22)12-3-5-13(18)6-4-12;;/h12-13H,3-10,18H2,1-2H3;2*1H
InChIKeyXTWLWEQSYVWMHW-UHFFFAOYSA-N
MW439.41 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride

methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride (PubChem CID 167828237) has the molecular formula C17H28Cl2N4O3S and a molecular weight of 439.41 g/mol. Its IUPAC name is methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride
PubChem CID167828237
Molecular FormulaC17H28Cl2N4O3S
Molecular Weight439.41 g/mol
Exact Mass438.13
IUPAC Namemethyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride
SMILESCOC(=O)c1sc(N2CCN(C(=O)C3CCC(N)CC3)CC2)nc1C.Cl.Cl
InChIInChI=1S/C17H26N4O3S.2ClH/c1-11-14(16(23)24-2)25-17(19-11)21-9-7-20(8-10-21)15(22)12-3-5-13(18)6-4-12;;/h12-13H,3-10,18H2,1-2H3;2*1H
InChIKeyXTWLWEQSYVWMHW-UHFFFAOYSA-N
XLogP2.25
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride with MolForge

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Related Compounds

methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570330
methyl 2-(3-ethylpiperidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570547
methyl 2-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569455
methyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 78916486
methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
CID 12856243
cyclopropyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 32890593
1-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone
CID 60894221
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
ethyl 4-methyl-2-[4-(propylamino)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 67548912
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39403538
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
(3-aminocyclohexyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 119894220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride (CID 167828237) is methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride is COC(=O)c1sc(N2CCN(C(=O)C3CCC(N)CC3)CC2)nc1C.Cl.Cl.
What is the InChIKey of methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride?
The InChIKey is XTWLWEQSYVWMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S.2ClH/c1-11-14(16(23)24-2)25-17(19-11)21-9-7-20(8-10-21)15(22)12-3-5-13(18)6-4-12;;/h12-13H,3-10,18H2,1-2H3;2*1H.
What are the key properties of methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride?
methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride has a molecular weight of 439.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate;dihydrochloride is sourced from PubChem (CID 167828237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).