N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride

C25H29ClN4O2S — CID 70107913

IUPACN'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N=C(N(C)C)N2CCOCC2)sn1.Cl
InChIInChI=1S/C25H28N4O2S.ClH/c1-18(20-10-7-11-21(16-20)24(30)19-8-5-4-6-9-19)22-17-23(32-27-22)26-25(28(2)3)29-12-14-31-15-13-29;/h4-11,16-18H,12-15H2,1-3H3;1H
InChIKeyFCKQSFJGTVIODC-UHFFFAOYSA-N
MW485.05 g/mol
LogP4.83
Rot. Bonds5

About N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride

N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride (PubChem CID 70107913) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride
PubChem CID70107913
Molecular FormulaC25H29ClN4O2S
Molecular Weight485.05 g/mol
Exact Mass484.17
IUPAC NameN'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N=C(N(C)C)N2CCOCC2)sn1.Cl
InChIInChI=1S/C25H28N4O2S.ClH/c1-18(20-10-7-11-21(16-20)24(30)19-8-5-4-6-9-19)22-17-23(32-27-22)26-25(28(2)3)29-12-14-31-15-13-29;/h4-11,16-18H,12-15H2,1-3H3;1H
InChIKeyFCKQSFJGTVIODC-UHFFFAOYSA-N
XLogP4.83
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 54.83
H-Bond Donors ≤ 50
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'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride?
The IUPAC name of N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride (CID 70107913) is N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride?
The canonical SMILES for N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride is CC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N=C(N(C)C)N2CCOCC2)sn1.Cl.
What is the InChIKey of N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride?
The InChIKey is FCKQSFJGTVIODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S.ClH/c1-18(20-10-7-11-21(16-20)24(30)19-8-5-4-6-9-19)22-17-23(32-27-22)26-25(28(2)3)29-12-14-31-15-13-29;/h4-11,16-18H,12-15H2,1-3H3;1H.
What are the key properties of N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride?
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride has a molecular weight of 485.05 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride is sourced from PubChem (CID 70107913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).