methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C16H26N2O4S — CID 4206888

IUPACmethyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)CC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-16(2,3)9-14(19)18(7-6-8-21-4)10-13-17-12(11-23-13)15(20)22-5/h11H,6-10H2,1-5H3
InChIKeyJLGFVAPCGQRBMT-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.73
Rot. Bonds8

About methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4206888) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4206888
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Namemethyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)CC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-16(2,3)9-14(19)18(7-6-8-21-4)10-13-17-12(11-23-13)15(20)22-5/h11H,6-10H2,1-5H3
InChIKeyJLGFVAPCGQRBMT-UHFFFAOYSA-N
XLogP2.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5018166
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
methyl 2-[[(2-ethoxy-2-oxoethyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4687143
ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3881091
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386
methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766774
methyl 2-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810952
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4995261
methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3625106

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 4206888) is methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is COCCCN(Cc1nc(C(=O)OC)cs1)C(=O)CC(C)(C)C.
What is the InChIKey of methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JLGFVAPCGQRBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-16(2,3)9-14(19)18(7-6-8-21-4)10-13-17-12(11-23-13)15(20)22-5/h11H,6-10H2,1-5H3.
What are the key properties of methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4206888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).