methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

C17H26N2O6S — CID 175572931

IUPACmethyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N(CC2CCOC(C)(C)O2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H26N2O6S/c1-16(2,3)25-15(21)19(9-11-7-8-23-17(4,5)24-11)14-18-12(10-26-14)13(20)22-6/h10-11H,7-9H2,1-6H3
InChIKeyWXSKAYUTYCQDEF-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 175572931) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID175572931
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Namemethyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N(CC2CCOC(C)(C)O2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H26N2O6S/c1-16(2,3)25-15(21)19(9-11-7-8-23-17(4,5)24-11)14-18-12(10-26-14)13(20)22-6/h10-11H,7-9H2,1-6H3
InChIKeyWXSKAYUTYCQDEF-UHFFFAOYSA-N
XLogP3.21
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (CID 175572931) is methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(N(CC2CCOC(C)(C)O2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is WXSKAYUTYCQDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S/c1-16(2,3)25-15(21)19(9-11-7-8-23-17(4,5)24-11)14-18-12(10-26-14)13(20)22-6/h10-11H,7-9H2,1-6H3.
What are the key properties of methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-1,3-dioxan-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175572931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).