N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide

C16H23N3O2S2 — CID 166950642

IUPACN-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide
SMILESC=C/C(=C\C=C(/C)CNS(C)(=O)=O)c1cnc(C2CN(C)C2)s1
InChIInChI=1S/C16H23N3O2S2/c1-5-13(7-6-12(2)8-18-23(4,20)21)15-9-17-16(22-15)14-10-19(3)11-14/h5-7,9,14,18H,1,8,10-11H2,2-4H3/b12-6+,13-7+
InChIKeyCBPCADWPHNGIMQ-PWHKKFIBSA-N
MW353.51 g/mol
LogP2.24
Rot. Bonds7

About N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide

N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide (PubChem CID 166950642) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide
PubChem CID166950642
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC NameN-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide
SMILESC=C/C(=C\C=C(/C)CNS(C)(=O)=O)c1cnc(C2CN(C)C2)s1
InChIInChI=1S/C16H23N3O2S2/c1-5-13(7-6-12(2)8-18-23(4,20)21)15-9-17-16(22-15)14-10-19(3)11-14/h5-7,9,14,18H,1,8,10-11H2,2-4H3/b12-6+,13-7+
InChIKeyCBPCADWPHNGIMQ-PWHKKFIBSA-N
XLogP2.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Methylazetidin-3-yl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole
CID 166936052

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide?
The IUPAC name of N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide (CID 166950642) is N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide.
What is the SMILES notation for N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide?
The canonical SMILES for N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide is C=C/C(=C\C=C(/C)CNS(C)(=O)=O)c1cnc(C2CN(C)C2)s1.
What is the InChIKey of N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide?
The InChIKey is CBPCADWPHNGIMQ-PWHKKFIBSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-5-13(7-6-12(2)8-18-23(4,20)21)15-9-17-16(22-15)14-10-19(3)11-14/h5-7,9,14,18H,1,8,10-11H2,2-4H3/b12-6+,13-7+.
What are the key properties of N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide?
N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide has a molecular weight of 353.51 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-2-methyl-5-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]hepta-2,4,6-trienyl]methanesulfonamide is sourced from PubChem (CID 166950642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).