[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine

C18H25N3O2S — CID 120771371

IUPAC[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(-c2nc(CN3CCC(C)(CN)C3)cs2)c(OC)c1
InChIInChI=1S/C18H25N3O2S/c1-18(11-19)6-7-21(12-18)9-13-10-24-17(20-13)15-5-4-14(22-2)8-16(15)23-3/h4-5,8,10H,6-7,9,11-12,19H2,1-3H3
InChIKeyYNLWBDMRWNGJDY-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.00
Rot. Bonds6

About [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine

[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120771371) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120771371
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(-c2nc(CN3CCC(C)(CN)C3)cs2)c(OC)c1
InChIInChI=1S/C18H25N3O2S/c1-18(11-19)6-7-21(12-18)9-13-10-24-17(20-13)15-5-4-14(22-2)8-16(15)23-3/h4-5,8,10H,6-7,9,11-12,19H2,1-3H3
InChIKeyYNLWBDMRWNGJDY-UHFFFAOYSA-N
XLogP3.00
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine (CID 120771371) is [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine is COc1ccc(-c2nc(CN3CCC(C)(CN)C3)cs2)c(OC)c1.
What is the InChIKey of [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is YNLWBDMRWNGJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-18(11-19)6-7-21(12-18)9-13-10-24-17(20-13)15-5-4-14(22-2)8-16(15)23-3/h4-5,8,10H,6-7,9,11-12,19H2,1-3H3.
What are the key properties of [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine?
[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 347.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120771371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).