ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate

C11H18N2O2S — CID 64579885

IUPACethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cnc(C)s1
InChIInChI=1S/C11H18N2O2S/c1-3-15-11(14)5-4-6-12-7-10-8-13-9(2)16-10/h8,12H,3-7H2,1-2H3
InChIKeyFRWNVQPRBUDKMK-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.88
Rot. Bonds7

About ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate

ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate (PubChem CID 64579885) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
PubChem CID64579885
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nameethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cnc(C)s1
InChIInChI=1S/C11H18N2O2S/c1-3-15-11(14)5-4-6-12-7-10-8-13-9(2)16-10/h8,12H,3-7H2,1-2H3
InChIKeyFRWNVQPRBUDKMK-UHFFFAOYSA-N
XLogP1.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.88
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

ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate
CID 61381264
N-cyclopropyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanamide
CID 112728360
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60937078
tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
CID 78943314
ethyl 3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]propanoate
CID 61372216
ethyl 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]prop-2-enoate
CID 103243299
3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61019602
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-N-propan-2-ylpropanamide
CID 60777585
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-propoxyethanamine
CID 106451759
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
2-methyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]pentane-1,5-diamine
CID 82682944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate (CID 64579885) is ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cnc(C)s1.
What is the InChIKey of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate?
The InChIKey is FRWNVQPRBUDKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-3-15-11(14)5-4-6-12-7-10-8-13-9(2)16-10/h8,12H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate?
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate has a molecular weight of 242.34 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate is sourced from PubChem (CID 64579885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).