methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate

C16H25N3O4S — CID 120935938

IUPACmethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2(CN)CCOCC2)nc1C(C)(C)C
InChIInChI=1S/C16H25N3O4S/c1-15(2,3)11-10(12(20)22-4)24-14(18-11)19-13(21)16(9-17)5-7-23-8-6-16/h5-9,17H2,1-4H3,(H,18,19,21)
InChIKeyXIWXLBQEXGVYOM-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate

methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate (PubChem CID 120935938) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate
PubChem CID120935938
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Namemethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2(CN)CCOCC2)nc1C(C)(C)C
InChIInChI=1S/C16H25N3O4S/c1-15(2,3)11-10(12(20)22-4)24-14(18-11)19-13(21)16(9-17)5-7-23-8-6-16/h5-9,17H2,1-4H3,(H,18,19,21)
InChIKeyXIWXLBQEXGVYOM-UHFFFAOYSA-N
XLogP1.92
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate (CID 120935938) is methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)C2(CN)CCOCC2)nc1C(C)(C)C.
What is the InChIKey of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate?
The InChIKey is XIWXLBQEXGVYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-15(2,3)11-10(12(20)22-4)24-14(18-11)19-13(21)16(9-17)5-7-23-8-6-16/h5-9,17H2,1-4H3,(H,18,19,21).
What are the key properties of methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate?
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 120935938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).