methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

C20H32ClN3O3S — CID 18969272

IUPACmethyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(NC(=O)c2sc(CCC3CCNCC3)nc2C)CC1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-13-18(27-17(22-13)8-3-14-9-11-21-12-10-14)19(24)23-16-6-4-15(5-7-16)20(25)26-2;/h14-16,21H,3-12H2,1-2H3,(H,23,24);1H
InChIKeyXPGBVBYIZDIDHC-UHFFFAOYSA-N
MW430.01 g/mol
LogP3.27
Rot. Bonds6

About methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 18969272) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID18969272
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Namemethyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(NC(=O)c2sc(CCC3CCNCC3)nc2C)CC1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-13-18(27-17(22-13)8-3-14-9-11-21-12-10-14)19(24)23-16-6-4-15(5-7-16)20(25)26-2;/h14-16,21H,3-12H2,1-2H3,(H,23,24);1H
InChIKeyXPGBVBYIZDIDHC-UHFFFAOYSA-N
XLogP3.27
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (CID 18969272) is methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1CCC(NC(=O)c2sc(CCC3CCNCC3)nc2C)CC1.Cl.
What is the InChIKey of methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is XPGBVBYIZDIDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-13-18(27-17(22-13)8-3-14-9-11-21-12-10-14)19(24)23-16-6-4-15(5-7-16)20(25)26-2;/h14-16,21H,3-12H2,1-2H3,(H,23,24);1H.
What are the key properties of methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?
methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 18969272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).