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

C14H23N3O3S — CID 42766911

IUPACmethyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)NCC
InChIInChI=1S/C14H23N3O3S/c1-4-6-7-8-17(14(19)15-5-2)9-12-16-11(10-21-12)13(18)20-3/h10H,4-9H2,1-3H3,(H,15,19)
InChIKeyTWFGNGFRIUAJQA-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.65
Rot. Bonds8

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

methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42766911) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42766911
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)NCC
InChIInChI=1S/C14H23N3O3S/c1-4-6-7-8-17(14(19)15-5-2)9-12-16-11(10-21-12)13(18)20-3/h10H,4-9H2,1-3H3,(H,15,19)
InChIKeyTWFGNGFRIUAJQA-UHFFFAOYSA-N
XLogP2.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.65
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-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766914
methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766747
methyl 2-[[(2-methylphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42766922
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 811069
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
methyl 2-[[(2-ethoxy-2-oxoethyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4687143
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757
ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4001186
methyl 2-[(diethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylate
CID 110481709
methyl 2-[[(3,5-dichlorobenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1197592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 42766911) is methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)NCC.
What is the InChIKey of methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is TWFGNGFRIUAJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-6-7-8-17(14(19)15-5-2)9-12-16-11(10-21-12)13(18)20-3/h10H,4-9H2,1-3H3,(H,15,19).
What are the key properties of methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42766911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).