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

C25H26N2O5S — CID 127038821

IUPAC[5-(1,3-benzodioxol-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)OCO3)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-15-26-23(24(33-15)17-7-9-20-22(13-17)32-14-31-20)25(28)27-10-4-5-18(27)11-16-6-8-19(29-2)21(12-16)30-3/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3/t18-/m0/s1
InChIKeyYGELRKYVOFQALB-SFHVURJKSA-N
MW466.56 g/mol
LogP4.71
Rot. Bonds6

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

[5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 127038821) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID127038821
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[5-(1,3-benzodioxol-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)OCO3)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-15-26-23(24(33-15)17-7-9-20-22(13-17)32-14-31-20)25(28)27-10-4-5-18(27)11-16-6-8-19(29-2)21(12-16)30-3/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3/t18-/m0/s1
InChIKeyYGELRKYVOFQALB-SFHVURJKSA-N
XLogP4.71
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 91800569
[(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
1,3-benzodioxol-5-yl[2-(4-methylphenyl)-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl]methanone
CID 7693701
7-(3,4-dimethoxyphenyl)-5-(2-fluorobenzyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one
CID 16906389
[2-(3,4-Dimethoxyphenyl)-1,3-thiazol-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 17525546
N-[2-amino-1-[5-(hydroxymethyl)-4-methyl-thiazol-2-yl]ethyl]-5-(1,3-benzodioxol-5-yl)-1H-pyrrole-2-carboxamide
CID 145999990
[(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-(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

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [5-(1,3-benzodioxol-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-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzodioxol-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)OCO3)cc1OC.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YGELRKYVOFQALB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-15-26-23(24(33-15)17-7-9-20-22(13-17)32-14-31-20)25(28)27-10-4-5-18(27)11-16-6-8-19(29-2)21(12-16)30-3/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3/t18-/m0/s1.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
[5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 466.56 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 127038821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).