3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine

C25H32N2S — CID 71290617

IUPAC3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine
SMILESCCN(C)CCCc1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C
InChIInChI=1S/C25H32N2S/c1-6-27(5)13-7-8-22-14-20(4)23(15-19(22)3)16-25-26-24(17-28-25)21-11-9-18(2)10-12-21/h9-12,14-15,17H,6-8,13,16H2,1-5H3
InChIKeyOAEVSVGXSDVKTG-UHFFFAOYSA-N
MW392.61 g/mol
LogP6.21
Rot. Bonds8

About 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine

3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine (PubChem CID 71290617) has the molecular formula C25H32N2S and a molecular weight of 392.61 g/mol. Its IUPAC name is 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine
PubChem CID71290617
Molecular FormulaC25H32N2S
Molecular Weight392.61 g/mol
Exact Mass392.23
IUPAC Name3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine
SMILESCCN(C)CCCc1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C
InChIInChI=1S/C25H32N2S/c1-6-27(5)13-7-8-22-14-20(4)23(15-19(22)3)16-25-26-24(17-28-25)21-11-9-18(2)10-12-21/h9-12,14-15,17H,6-8,13,16H2,1-5H3
InChIKeyOAEVSVGXSDVKTG-UHFFFAOYSA-N
XLogP6.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine?
The IUPAC name of 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine (CID 71290617) is 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine?
The canonical SMILES for 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine is CCN(C)CCCc1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C.
What is the InChIKey of 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine?
The InChIKey is OAEVSVGXSDVKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2S/c1-6-27(5)13-7-8-22-14-20(4)23(15-19(22)3)16-25-26-24(17-28-25)21-11-9-18(2)10-12-21/h9-12,14-15,17H,6-8,13,16H2,1-5H3.
What are the key properties of 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine?
3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine has a molecular weight of 392.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylpropan-1-amine is sourced from PubChem (CID 71290617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).