1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine

C17H28N4O3S2 — CID 45217338

IUPAC1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine
SMILESCOCCCn1c(CN(C)C(C)c2nc(C)sc2C)cnc1S(C)(=O)=O
InChIInChI=1S/C17H28N4O3S2/c1-12(16-13(2)25-14(3)19-16)20(4)11-15-10-18-17(26(6,22)23)21(15)8-7-9-24-5/h10,12H,7-9,11H2,1-6H3
InChIKeyDXTQQSQZMNEKKJ-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.59
Rot. Bonds9

About 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine

1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine (PubChem CID 45217338) has the molecular formula C17H28N4O3S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine
PubChem CID45217338
Molecular FormulaC17H28N4O3S2
Molecular Weight400.57 g/mol
Exact Mass400.16
IUPAC Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine
SMILESCOCCCn1c(CN(C)C(C)c2nc(C)sc2C)cnc1S(C)(=O)=O
InChIInChI=1S/C17H28N4O3S2/c1-12(16-13(2)25-14(3)19-16)20(4)11-15-10-18-17(26(6,22)23)21(15)8-7-9-24-5/h10,12H,7-9,11H2,1-6H3
InChIKeyDXTQQSQZMNEKKJ-UHFFFAOYSA-N
XLogP2.59
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine?
The IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine (CID 45217338) is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine?
The canonical SMILES for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine is COCCCn1c(CN(C)C(C)c2nc(C)sc2C)cnc1S(C)(=O)=O.
What is the InChIKey of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine?
The InChIKey is DXTQQSQZMNEKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S2/c1-12(16-13(2)25-14(3)19-16)20(4)11-15-10-18-17(26(6,22)23)21(15)8-7-9-24-5/h10,12H,7-9,11H2,1-6H3.
What are the key properties of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine?
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine has a molecular weight of 400.57 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 45217338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).