methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate

C20H31N3O3S — CID 15391219

IUPACmethyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(NC(=O)c2sc(C3CCNCC3)nc2C)CC1
InChIInChI=1S/C20H31N3O3S/c1-13-18(27-20(22-13)15-9-11-21-12-10-15)19(25)23-16-6-3-14(4-7-16)5-8-17(24)26-2/h14-16,21H,3-12H2,1-2H3,(H,23,25)
InChIKeyQTHQNOQPEMATGI-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.16
Rot. Bonds6

About methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate

methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate (PubChem CID 15391219) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate
PubChem CID15391219
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Namemethyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(NC(=O)c2sc(C3CCNCC3)nc2C)CC1
InChIInChI=1S/C20H31N3O3S/c1-13-18(27-20(22-13)15-9-11-21-12-10-15)19(25)23-16-6-3-14(4-7-16)5-8-17(24)26-2/h14-16,21H,3-12H2,1-2H3,(H,23,25)
InChIKeyQTHQNOQPEMATGI-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate (CID 15391219) is methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate is COC(=O)CCC1CCC(NC(=O)c2sc(C3CCNCC3)nc2C)CC1.
What is the InChIKey of methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate?
The InChIKey is QTHQNOQPEMATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-13-18(27-20(22-13)15-9-11-21-12-10-15)19(25)23-16-6-3-14(4-7-16)5-8-17(24)26-2/h14-16,21H,3-12H2,1-2H3,(H,23,25).
What are the key properties of methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate?
methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate has a molecular weight of 393.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate is sourced from PubChem (CID 15391219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).