methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate

C16H27N3O3S — CID 42766914

IUPACmethyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H27N3O3S/c1-6-7-8-9-19(15(21)18-16(2,3)4)10-13-17-12(11-23-13)14(20)22-5/h11H,6-10H2,1-5H3,(H,18,21)
InChIKeyCLBOKFFOUSTXMR-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.43
Rot. Bonds7

About methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42766914) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42766914
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Namemethyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H27N3O3S/c1-6-7-8-9-19(15(21)18-16(2,3)4)10-13-17-12(11-23-13)14(20)22-5/h11H,6-10H2,1-5H3,(H,18,21)
InChIKeyCLBOKFFOUSTXMR-UHFFFAOYSA-N
XLogP3.43
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911
methyl 2-[[(2-methylphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42766922
methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766747
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888
methyl 2-[[(2-ethoxy-2-oxoethyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4687143
ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4001186
methyl 2-[[propyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5034385
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 811069
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 42766914) is methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CLBOKFFOUSTXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-6-7-8-9-19(15(21)18-16(2,3)4)10-13-17-12(11-23-13)14(20)22-5/h11H,6-10H2,1-5H3,(H,18,21).
What are the key properties of methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 341.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42766914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).