[5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone

C26H28N2O4S — CID 127038822

IUPAC[5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)CCO3)cc1OC
InChIInChI=1S/C26H28N2O4S/c1-16-27-24(25(33-16)19-7-9-21-18(15-19)10-12-32-21)26(29)28-11-4-5-20(28)13-17-6-8-22(30-2)23(14-17)31-3/h6-9,14-15,20H,4-5,10-13H2,1-3H3/t20-/m0/s1
InChIKeyZRINYPMMJJMYER-FQEVSTJZSA-N
MW464.59 g/mol
LogP4.92
Rot. Bonds6

About [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone

[5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 127038822) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID127038822
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name[5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)CCO3)cc1OC
InChIInChI=1S/C26H28N2O4S/c1-16-27-24(25(33-16)19-7-9-21-18(15-19)10-12-32-21)26(29)28-11-4-5-20(28)13-17-6-8-22(30-2)23(14-17)31-3/h6-9,14-15,20H,4-5,10-13H2,1-3H3/t20-/m0/s1
InChIKeyZRINYPMMJJMYER-FQEVSTJZSA-N
XLogP4.92
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038062
5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 661159
7-(3,4-dimethoxyphenyl)-5-(2-fluorobenzyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one
CID 16906389
[(2S)-2-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038812
[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038813
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127038819
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038820
[5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038821
[(2S)-2-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127039129
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127039134
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127039135
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127042658

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone (CID 127038822) is [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone is COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)CCO3)cc1OC.
What is the InChIKey of [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZRINYPMMJJMYER-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-16-27-24(25(33-16)19-7-9-21-18(15-19)10-12-32-21)26(29)28-11-4-5-20(28)13-17-6-8-22(30-2)23(14-17)31-3/h6-9,14-15,20H,4-5,10-13H2,1-3H3/t20-/m0/s1.
What are the key properties of [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
[5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 464.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 127038822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).