ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C14H20F2N2O3S — CID 123509949

IUPACethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(O)C2C(F)CCCC2F)nc1C
InChIInChI=1S/C14H20F2N2O3S/c1-3-21-13(20)11-7(2)17-14(22-11)18-12(19)10-8(15)5-4-6-9(10)16/h8-10,12,19H,3-6H2,1-2H3,(H,17,18)
InChIKeyHWXVTGRDSFXYPQ-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.83
Rot. Bonds5

About ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 123509949) has the molecular formula C14H20F2N2O3S and a molecular weight of 334.39 g/mol. Its IUPAC name is ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID123509949
Molecular FormulaC14H20F2N2O3S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Nameethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(O)C2C(F)CCCC2F)nc1C
InChIInChI=1S/C14H20F2N2O3S/c1-3-21-13(20)11-7(2)17-14(22-11)18-12(19)10-8(15)5-4-6-9(10)16/h8-10,12,19H,3-6H2,1-2H3,(H,17,18)
InChIKeyHWXVTGRDSFXYPQ-UHFFFAOYSA-N
XLogP2.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 123509949) is ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(O)C2C(F)CCCC2F)nc1C.
What is the InChIKey of ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HWXVTGRDSFXYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3S/c1-3-21-13(20)11-7(2)17-14(22-11)18-12(19)10-8(15)5-4-6-9(10)16/h8-10,12,19H,3-6H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2,6-difluorocyclohexyl)-hydroxymethyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 123509949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).