ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate

C25H40N2O3S — CID 143074669

IUPACethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(CCC(=O)Nc2ncc(C)s2)C2CCC(C)CC2)CC1
InChIInChI=1S/C25H40N2O3S/c1-4-30-24(29)21-11-7-19(8-12-21)15-22(20-9-5-17(2)6-10-20)13-14-23(28)27-25-26-16-18(3)31-25/h16-17,19-22H,4-15H2,1-3H3,(H,26,27,28)
InChIKeyLTIKNUQBZIHJIX-UHFFFAOYSA-N
MW448.67 g/mol
LogP6.37
Rot. Bonds9

About ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate

ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate (PubChem CID 143074669) has the molecular formula C25H40N2O3S and a molecular weight of 448.67 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate
PubChem CID143074669
Molecular FormulaC25H40N2O3S
Molecular Weight448.67 g/mol
Exact Mass448.28
IUPAC Nameethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(CCC(=O)Nc2ncc(C)s2)C2CCC(C)CC2)CC1
InChIInChI=1S/C25H40N2O3S/c1-4-30-24(29)21-11-7-19(8-12-21)15-22(20-9-5-17(2)6-10-20)13-14-23(28)27-25-26-16-18(3)31-25/h16-17,19-22H,4-15H2,1-3H3,(H,26,27,28)
InChIKeyLTIKNUQBZIHJIX-UHFFFAOYSA-N
XLogP6.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate (CID 143074669) is ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(CCC(=O)Nc2ncc(C)s2)C2CCC(C)CC2)CC1.
What is the InChIKey of ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate?
The InChIKey is LTIKNUQBZIHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3S/c1-4-30-24(29)21-11-7-19(8-12-21)15-22(20-9-5-17(2)6-10-20)13-14-23(28)27-25-26-16-18(3)31-25/h16-17,19-22H,4-15H2,1-3H3,(H,26,27,28).
What are the key properties of ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate?
ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate has a molecular weight of 448.67 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylcyclohexyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143074669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).