ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate

C15H23N3O4S — CID 59679277

IUPACethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C15H23N3O4S/c1-5-21-12(19)11-9-16-13(23-11)17-7-6-8-18(10-17)14(20)22-15(2,3)4/h9H,5-8,10H2,1-4H3
InChIKeyIKWPKOLHWRLTIR-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.72
Rot. Bonds3

About ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 59679277) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID59679277
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C15H23N3O4S/c1-5-21-12(19)11-9-16-13(23-11)17-7-6-8-18(10-17)14(20)22-15(2,3)4/h9H,5-8,10H2,1-4H3
InChIKeyIKWPKOLHWRLTIR-UHFFFAOYSA-N
XLogP2.72
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate (CID 59679277) is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCCN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is IKWPKOLHWRLTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-5-21-12(19)11-9-16-13(23-11)17-7-6-8-18(10-17)14(20)22-15(2,3)4/h9H,5-8,10H2,1-4H3.
What are the key properties of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59679277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).