methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate

C12H20N2O2S — CID 107040003

IUPACmethyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N(C)CC(C)C)n1
InChIInChI=1S/C12H20N2O2S/c1-9(2)7-14(3)12-13-10(8-17-12)5-6-11(15)16-4/h8-9H,5-7H2,1-4H3
InChIKeyMCKVXACFSRYUKA-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.34
Rot. Bonds6

About methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040003) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID107040003
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N(C)CC(C)C)n1
InChIInChI=1S/C12H20N2O2S/c1-9(2)7-14(3)12-13-10(8-17-12)5-6-11(15)16-4/h8-9H,5-7H2,1-4H3
InChIKeyMCKVXACFSRYUKA-UHFFFAOYSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-[methyl(propyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039998
methyl 3-[2-[2-methoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040251
methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040512
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
ethyl 3-[2-[methyl(2-methylbutyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486175
methyl 2-[methyl(2-methylpropyl)amino]-1,3-thiazole-4-carboxylate
CID 115423463
methyl 3-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]propanoate
CID 107040131
methyl 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040201
methyl 3-[2-(1-ethylsulfanylethyl)-1,3-thiazol-4-yl]propanoate
CID 119050119
methyl 3-[2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazol-4-yl]propanoate
CID 107040183
methyl 3-[2-(1-methoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039879

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate (CID 107040003) is methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(N(C)CC(C)C)n1.
What is the InChIKey of methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is MCKVXACFSRYUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9(2)7-14(3)12-13-10(8-17-12)5-6-11(15)16-4/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 256.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).