1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane

C22H38N2O3S — CID 143074900

IUPAC1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane
SMILESCC1CCC(C)CC1.CC1CCCCC1.COC(=O)c1cnc(NC(C)=O)s1
InChIInChI=1S/C8H16.C7H8N2O3S.C7H14/c1-7-3-5-8(2)6-4-7;1-4(10)9-7-8-3-5(13-7)6(11)12-2;1-7-5-3-2-4-6-7/h7-8H,3-6H2,1-2H3;3H,1-2H3,(H,8,9,10);7H,2-6H2,1H3
InChIKeyFXHGWGSXTIZRPK-UHFFFAOYSA-N
MW410.62 g/mol
LogP6.31
Rot. Bonds2

About 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane

1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane (PubChem CID 143074900) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane
PubChem CID143074900
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC Name1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane
SMILESCC1CCC(C)CC1.CC1CCCCC1.COC(=O)c1cnc(NC(C)=O)s1
InChIInChI=1S/C8H16.C7H8N2O3S.C7H14/c1-7-3-5-8(2)6-4-7;1-4(10)9-7-8-3-5(13-7)6(11)12-2;1-7-5-3-2-4-6-7/h7-8H,3-6H2,1-2H3;3H,1-2H3,(H,8,9,10);7H,2-6H2,1H3
InChIKeyFXHGWGSXTIZRPK-UHFFFAOYSA-N
XLogP6.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane?
The IUPAC name of 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane (CID 143074900) is 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane.
What is the SMILES notation for 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane?
The canonical SMILES for 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane is CC1CCC(C)CC1.CC1CCCCC1.COC(=O)c1cnc(NC(C)=O)s1.
What is the InChIKey of 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane?
The InChIKey is FXHGWGSXTIZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C7H8N2O3S.C7H14/c1-7-3-5-8(2)6-4-7;1-4(10)9-7-8-3-5(13-7)6(11)12-2;1-7-5-3-2-4-6-7/h7-8H,3-6H2,1-2H3;3H,1-2H3,(H,8,9,10);7H,2-6H2,1H3.
What are the key properties of 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane?
1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane has a molecular weight of 410.62 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;methyl 2-acetamido-1,3-thiazole-5-carboxylate;methylcyclohexane is sourced from PubChem (CID 143074900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).