methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate

C22H28FN3O3S — CID 155592320

IUPACmethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate
SMILESCNc1nc(C(=O)OC)c(CC(C)(C)COc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C22H28FN3O3S/c1-22(2,13-18-19(20(27)28-6)25-21(24-3)30-18)14-29-17-10-9-15(12-16(17)23)8-7-11-26(4)5/h9-10,12H,11,13-14H2,1-6H3,(H,24,25)
InChIKeyTWGJYWIVHWFPDA-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.67
Rot. Bonds8

About methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate

methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate (PubChem CID 155592320) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate
PubChem CID155592320
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Namemethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate
SMILESCNc1nc(C(=O)OC)c(CC(C)(C)COc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C22H28FN3O3S/c1-22(2,13-18-19(20(27)28-6)25-21(24-3)30-18)14-29-17-10-9-15(12-16(17)23)8-7-11-26(4)5/h9-10,12H,11,13-14H2,1-6H3,(H,24,25)
InChIKeyTWGJYWIVHWFPDA-UHFFFAOYSA-N
XLogP3.67
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate (CID 155592320) is methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate is CNc1nc(C(=O)OC)c(CC(C)(C)COc2ccc(C#CCN(C)C)cc2F)s1.
What is the InChIKey of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is TWGJYWIVHWFPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-22(2,13-18-19(20(27)28-6)25-21(24-3)30-18)14-29-17-10-9-15(12-16(17)23)8-7-11-26(4)5/h9-10,12H,11,13-14H2,1-6H3,(H,24,25).
What are the key properties of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate?
methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).