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

C20H31N3O3S — CID 18969273

IUPACmethyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2sc(CCC3CCNCC3)nc2C)CC1
InChIInChI=1S/C20H31N3O3S/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)
InChIKeyMPUBASWZBWNPBB-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.85
Rot. Bonds6

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

methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 18969273) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID18969273
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Namemethyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2sc(CCC3CCNCC3)nc2C)CC1
InChIInChI=1S/C20H31N3O3S/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)
InChIKeyMPUBASWZBWNPBB-UHFFFAOYSA-N
XLogP2.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.85
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 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?
The IUPAC name of methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate (CID 18969273) is methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2sc(CCC3CCNCC3)nc2C)CC1.
What is the InChIKey of methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MPUBASWZBWNPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/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).
What are the key properties of methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 393.55 g/mol, XLogP of 2.85, 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 is sourced from PubChem (CID 18969273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).