ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate

C16H28N2O2S — CID 103486910

IUPACethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCCCCCN(c1nc(CCC(=O)OCC)cs1)C(C)C
InChIInChI=1S/C16H28N2O2S/c1-5-7-8-11-18(13(3)4)16-17-14(12-21-16)9-10-15(19)20-6-2/h12-13H,5-11H2,1-4H3
InChIKeyMDRCLSDRUIBNQJ-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.04
Rot. Bonds10

About ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 103486910) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID103486910
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Nameethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCCCCCN(c1nc(CCC(=O)OCC)cs1)C(C)C
InChIInChI=1S/C16H28N2O2S/c1-5-7-8-11-18(13(3)4)16-17-14(12-21-16)9-10-15(19)20-6-2/h12-13H,5-11H2,1-4H3
InChIKeyMDRCLSDRUIBNQJ-UHFFFAOYSA-N
XLogP4.04
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-[ethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486127
ethyl 3-[2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486363
1-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544424
2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 113423061
ethyl 3-[2-[methyl(2-methylbutyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486175
ethyl 3-[2-[2-ethoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103488236
ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575808
ethyl 3-[2-[methyl(2-methylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103487703
4-(1-aminoethyl)-N-pentyl-N-propan-2-yl-1,3-thiazol-2-amine
CID 64544162
ethyl 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80574823
ethyl 3-[2-[cyclopropylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486474
ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate
CID 107818852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate (CID 103486910) is ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate is CCCCCN(c1nc(CCC(=O)OCC)cs1)C(C)C.
What is the InChIKey of ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is MDRCLSDRUIBNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-5-7-8-11-18(13(3)4)16-17-14(12-21-16)9-10-15(19)20-6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 312.48 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103486910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).