2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate

C26H34N2O4S — CID 58541389

IUPAC2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate
SMILESCc1ccc(CC(=O)Cc2nc(CCC(=O)OCCN(C)C)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C26H34N2O4S/c1-18-8-9-20(23(14-18)26(31)19-6-4-5-7-19)15-22(29)16-24-27-21(17-33-24)10-11-25(30)32-13-12-28(2)3/h8-9,14,17,19H,4-7,10-13,15-16H2,1-3H3
InChIKeyVIXNZULHDWUSGK-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.22
Rot. Bonds12

About 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate

2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate (PubChem CID 58541389) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate
PubChem CID58541389
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate
SMILESCc1ccc(CC(=O)Cc2nc(CCC(=O)OCCN(C)C)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C26H34N2O4S/c1-18-8-9-20(23(14-18)26(31)19-6-4-5-7-19)15-22(29)16-24-27-21(17-33-24)10-11-25(30)32-13-12-28(2)3/h8-9,14,17,19H,4-7,10-13,15-16H2,1-3H3
InChIKeyVIXNZULHDWUSGK-UHFFFAOYSA-N
XLogP4.22
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate (CID 58541389) is 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate is Cc1ccc(CC(=O)Cc2nc(CCC(=O)OCCN(C)C)cs2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is VIXNZULHDWUSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-18-8-9-20(23(14-18)26(31)19-6-4-5-7-19)15-22(29)16-24-27-21(17-33-24)10-11-25(30)32-13-12-28(2)3/h8-9,14,17,19H,4-7,10-13,15-16H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate?
2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 470.64 g/mol, XLogP of 4.22, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 58541389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).