2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide

C25H28FN3O2S — CID 46430258

IUPAC2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2sc(Cc3ccc(F)cc3)nc2C)N2CCCC2)c1
InChIInChI=1S/C25H28FN3O2S/c1-17-24(32-23(28-17)14-18-8-10-20(26)11-9-18)25(30)27-16-22(29-12-3-4-13-29)19-6-5-7-21(15-19)31-2/h5-11,15,22H,3-4,12-14,16H2,1-2H3,(H,27,30)
InChIKeyZEOLFTHCOUPOKP-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.76
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 46430258) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID46430258
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2sc(Cc3ccc(F)cc3)nc2C)N2CCCC2)c1
InChIInChI=1S/C25H28FN3O2S/c1-17-24(32-23(28-17)14-18-8-10-20(26)11-9-18)25(30)27-16-22(29-12-3-4-13-29)19-6-5-7-21(15-19)31-2/h5-11,15,22H,3-4,12-14,16H2,1-2H3,(H,27,30)
InChIKeyZEOLFTHCOUPOKP-UHFFFAOYSA-N
XLogP4.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 46430258) is 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1cccc(C(CNC(=O)c2sc(Cc3ccc(F)cc3)nc2C)N2CCCC2)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZEOLFTHCOUPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-17-24(32-23(28-17)14-18-8-10-20(26)11-9-18)25(30)27-16-22(29-12-3-4-13-29)19-6-5-7-21(15-19)31-2/h5-11,15,22H,3-4,12-14,16H2,1-2H3,(H,27,30).
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46430258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).