N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide

C24H26N4O2S — CID 142073666

IUPACN-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide
SMILESC/N=C(/Nc1nc(C(C)c2cccc(C(=O)c3ccccc3)c2)cs1)N1CCOCC1
InChIInChI=1S/C24H26N4O2S/c1-17(19-9-6-10-20(15-19)22(29)18-7-4-3-5-8-18)21-16-31-24(26-21)27-23(25-2)28-11-13-30-14-12-28/h3-10,15-17H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyNSYOZQWKGMMJEJ-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.26
Rot. Bonds5

About N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide

N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide (PubChem CID 142073666) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide
PubChem CID142073666
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide
SMILESC/N=C(/Nc1nc(C(C)c2cccc(C(=O)c3ccccc3)c2)cs1)N1CCOCC1
InChIInChI=1S/C24H26N4O2S/c1-17(19-9-6-10-20(15-19)22(29)18-7-4-3-5-8-18)21-16-31-24(26-21)27-23(25-2)28-11-13-30-14-12-28/h3-10,15-17H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyNSYOZQWKGMMJEJ-UHFFFAOYSA-N
XLogP4.26
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide?
The IUPAC name of N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide (CID 142073666) is N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide.
What is the SMILES notation for N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide?
The canonical SMILES for N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide is C/N=C(/Nc1nc(C(C)c2cccc(C(=O)c3ccccc3)c2)cs1)N1CCOCC1.
What is the InChIKey of N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide?
The InChIKey is NSYOZQWKGMMJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-17(19-9-6-10-20(15-19)22(29)18-7-4-3-5-8-18)21-16-31-24(26-21)27-23(25-2)28-11-13-30-14-12-28/h3-10,15-17H,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide?
N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide has a molecular weight of 434.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide is sourced from PubChem (CID 142073666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).