ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

C31H42FN3O7S — CID 155592279

IUPACethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC(COc1ccc(C#CCN(C)C)cc1F)OC1CCCCO1
InChIInChI=1S/C31H42FN3O7S/c1-8-38-28(36)27-25(43-29(33-27)35(7)30(37)42-31(2,3)4)19-22(41-26-13-9-10-17-39-26)20-40-24-15-14-21(18-23(24)32)12-11-16-34(5)6/h14-15,18,22,26H,8-10,13,16-17,19-20H2,1-7H3
InChIKeyCGLVQLDZFNTATN-UHFFFAOYSA-N
MW619.76 g/mol
LogP5.28
Rot. Bonds11

About ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592279) has the molecular formula C31H42FN3O7S and a molecular weight of 619.76 g/mol. Its IUPAC name is ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592279
Molecular FormulaC31H42FN3O7S
Molecular Weight619.76 g/mol
Exact Mass619.27
IUPAC Nameethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC(COc1ccc(C#CCN(C)C)cc1F)OC1CCCCO1
InChIInChI=1S/C31H42FN3O7S/c1-8-38-28(36)27-25(43-29(33-27)35(7)30(37)42-31(2,3)4)19-22(41-26-13-9-10-17-39-26)20-40-24-15-14-21(18-23(24)32)12-11-16-34(5)6/h14-15,18,22,26H,8-10,13,16-17,19-20H2,1-7H3
InChIKeyCGLVQLDZFNTATN-UHFFFAOYSA-N
XLogP5.28
TPSA99.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (CID 155592279) is ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC(COc1ccc(C#CCN(C)C)cc1F)OC1CCCCO1.
What is the InChIKey of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is CGLVQLDZFNTATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O7S/c1-8-38-28(36)27-25(43-29(33-27)35(7)30(37)42-31(2,3)4)19-22(41-26-13-9-10-17-39-26)20-40-24-15-14-21(18-23(24)32)12-11-16-34(5)6/h14-15,18,22,26H,8-10,13,16-17,19-20H2,1-7H3.
What are the key properties of ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 619.76 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).