methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate

C18H28N2O3S — CID 19207022

IUPACmethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate
SMILESCCCCC1CCC(C(=O)Nc2nc(CC)c(C(=O)OC)s2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-6-7-12-8-10-13(11-9-12)16(21)20-18-19-14(5-2)15(24-18)17(22)23-3/h12-13H,4-11H2,1-3H3,(H,19,20,21)
InChIKeyBGEOOJOUSBPVCZ-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.43
Rot. Bonds7

About methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate

methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate (PubChem CID 19207022) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate
PubChem CID19207022
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Namemethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate
SMILESCCCCC1CCC(C(=O)Nc2nc(CC)c(C(=O)OC)s2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-6-7-12-8-10-13(11-9-12)16(21)20-18-19-14(5-2)15(24-18)17(22)23-3/h12-13H,4-11H2,1-3H3,(H,19,20,21)
InChIKeyBGEOOJOUSBPVCZ-UHFFFAOYSA-N
XLogP4.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate (CID 19207022) is methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate is CCCCC1CCC(C(=O)Nc2nc(CC)c(C(=O)OC)s2)CC1.
What is the InChIKey of methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate?
The InChIKey is BGEOOJOUSBPVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-6-7-12-8-10-13(11-9-12)16(21)20-18-19-14(5-2)15(24-18)17(22)23-3/h12-13H,4-11H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate?
methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19207022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).