[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

C25H26N2O3S — CID 127042658

IUPAC[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H26N2O3S/c1-16-5-3-6-19(13-16)24-23(26-17(2)31-24)25(28)27-10-4-7-20(27)14-18-8-9-21-22(15-18)30-12-11-29-21/h3,5-6,8-9,13,15,20H,4,7,10-12,14H2,1-2H3/t20-/m0/s1
InChIKeyYXOSYZGHPNXTKL-FQEVSTJZSA-N
MW434.56 g/mol
LogP5.05
Rot. Bonds4

About [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 127042658) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID127042658
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H26N2O3S/c1-16-5-3-6-19(13-16)24-23(26-17(2)31-24)25(28)27-10-4-7-20(27)14-18-8-9-21-22(15-18)30-12-11-29-21/h3,5-6,8-9,13,15,20H,4,7,10-12,14H2,1-2H3/t20-/m0/s1
InChIKeyYXOSYZGHPNXTKL-FQEVSTJZSA-N
XLogP5.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184039
N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960929
[2-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 10113123
N-[(4,5-dimethylthiazol-2-yl)methyl]-3-[(1-isopropyl-4-piperidyl)oxy]-4-methoxy-benzamide
CID 24793288
[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184040
[(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
N-{2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-3-methylbenzamide
CID 7222799
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(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) is [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is YXOSYZGHPNXTKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-16-5-3-6-19(13-16)24-23(26-17(2)31-24)25(28)27-10-4-7-20(27)14-18-8-9-21-22(15-18)30-12-11-29-21/h3,5-6,8-9,13,15,20H,4,7,10-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 434.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 127042658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).