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

C11H18N2O2S — CID 62045674

IUPACmethyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cnc(C)s1
InChIInChI=1S/C11H18N2O2S/c1-9-12-7-10(16-9)8-13(2)6-4-5-11(14)15-3/h7H,4-6,8H2,1-3H3
InChIKeyOYCJPWWQKMVTCB-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.84
Rot. Bonds6

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

methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate (PubChem CID 62045674) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate
PubChem CID62045674
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Namemethyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cnc(C)s1
InChIInChI=1S/C11H18N2O2S/c1-9-12-7-10(16-9)8-13(2)6-4-5-11(14)15-3/h7H,4-6,8H2,1-3H3
InChIKeyOYCJPWWQKMVTCB-UHFFFAOYSA-N
XLogP1.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate (CID 62045674) is methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate is COC(=O)CCCN(C)Cc1cnc(C)s1.
What is the InChIKey of methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate?
The InChIKey is OYCJPWWQKMVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-9-12-7-10(16-9)8-13(2)6-4-5-11(14)15-3/h7H,4-6,8H2,1-3H3.
What are the key properties of methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate?
methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate has a molecular weight of 242.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate is sourced from PubChem (CID 62045674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).