methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate

C18H22N2O3S — CID 124886467

IUPACmethyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2CCCN2Cc2ccccc2OC)sc1C
InChIInChI=1S/C18H22N2O3S/c1-12-16(18(21)23-3)19-17(24-12)14-8-6-10-20(14)11-13-7-4-5-9-15(13)22-2/h4-5,7,9,14H,6,8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyDRAOWWFRRMUSCS-AWEZNQCLSA-N
MW346.45 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 124886467) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID124886467
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2CCCN2Cc2ccccc2OC)sc1C
InChIInChI=1S/C18H22N2O3S/c1-12-16(18(21)23-3)19-17(24-12)14-8-6-10-20(14)11-13-7-4-5-9-15(13)22-2/h4-5,7,9,14H,6,8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyDRAOWWFRRMUSCS-AWEZNQCLSA-N
XLogP3.58
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

1-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]ethanone
CID 55257955
methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 124888834
N-(diaminomethylidene)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 54108102
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 78819021
methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 26319599
2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125000713
N-[[6-[(2S)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 124968382
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 110628856
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446395
2-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-N-[(2-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 110247512
methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42244942
N-[[4-[(2R)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 124960784

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate (CID 124886467) is methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc([C@@H]2CCCN2Cc2ccccc2OC)sc1C.
What is the InChIKey of methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is DRAOWWFRRMUSCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-16(18(21)23-3)19-17(24-12)14-8-6-10-20(14)11-13-7-4-5-9-15(13)22-2/h4-5,7,9,14H,6,8,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 124886467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).