[2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate

C16H21N3O3S — CID 122553142

IUPAC[2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate
SMILESCCCCc1noc(C)c1/C=C/c1nc(C)c(OC(=O)NC)s1
InChIInChI=1S/C16H21N3O3S/c1-5-6-7-13-12(11(3)22-19-13)8-9-14-18-10(2)15(23-14)21-16(20)17-4/h8-9H,5-7H2,1-4H3,(H,17,20)/b9-8+
InChIKeyXUVVXRBZXUDECH-CMDGGOBGSA-N
MW335.43 g/mol
LogP3.98
Rot. Bonds6

About [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate

[2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate (PubChem CID 122553142) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate
PubChem CID122553142
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name[2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate
SMILESCCCCc1noc(C)c1/C=C/c1nc(C)c(OC(=O)NC)s1
InChIInChI=1S/C16H21N3O3S/c1-5-6-7-13-12(11(3)22-19-13)8-9-14-18-10(2)15(23-14)21-16(20)17-4/h8-9H,5-7H2,1-4H3,(H,17,20)/b9-8+
InChIKeyXUVVXRBZXUDECH-CMDGGOBGSA-N
XLogP3.98
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate?
The IUPAC name of [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate (CID 122553142) is [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate.
What is the SMILES notation for [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate?
The canonical SMILES for [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate is CCCCc1noc(C)c1/C=C/c1nc(C)c(OC(=O)NC)s1.
What is the InChIKey of [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate?
The InChIKey is XUVVXRBZXUDECH-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-5-6-7-13-12(11(3)22-19-13)8-9-14-18-10(2)15(23-14)21-16(20)17-4/h8-9H,5-7H2,1-4H3,(H,17,20)/b9-8+.
What are the key properties of [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate?
[2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate has a molecular weight of 335.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazol-5-yl] N-methylcarbamate is sourced from PubChem (CID 122553142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).