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

C25H28N2O4S — CID 127039134

IUPAC[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C25H28N2O4S/c1-16-26-23(24(32-16)18-7-5-9-20(15-18)29-2)25(28)27-12-6-8-19(27)13-17-10-11-21(30-3)22(14-17)31-4/h5,7,9-11,14-15,19H,6,8,12-13H2,1-4H3/t19-/m0/s1
InChIKeyQOBUEJAYVNLSDF-IBGZPJMESA-N
MW452.58 g/mol
LogP4.99
Rot. Bonds7

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

[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 127039134) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID127039134
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C25H28N2O4S/c1-16-26-23(24(32-16)18-7-5-9-20(15-18)29-2)25(28)27-12-6-8-19(27)13-17-10-11-21(30-3)22(14-17)31-4/h5,7,9-11,14-15,19H,6,8,12-13H2,1-4H3/t19-/m0/s1
InChIKeyQOBUEJAYVNLSDF-IBGZPJMESA-N
XLogP4.99
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

FR-122047
CID 196841
[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184039
4,5-bis(4-methoxyphenyl)-2-(N,N-dimethylcarbamoyl)thiazole
CID 10021953
N,N-diethyl-4,5-bis(4-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10069331
N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960929
1-(2-(dimethylamino)ethyl)-4-(2,4-dimethylthiazole-5-carbonyl)-3-hydroxy-5-(4-methoxyphenyl)-1H-pyrrol-2(5H)-one
CID 661166
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
CID 661230
[2-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 10113123
N-{2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-4-ethoxybenzamide
CID 16031923
2,3-Dihydroindol-1-yl-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 17448103
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 127039134) is [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is QOBUEJAYVNLSDF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-16-26-23(24(32-16)18-7-5-9-20(15-18)29-2)25(28)27-12-6-8-19(27)13-17-10-11-21(30-3)22(14-17)31-4/h5,7,9-11,14-15,19H,6,8,12-13H2,1-4H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 452.58 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 127039134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).