N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid

C25H35N3O5S — CID 171667862

IUPACN-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid
SMILESCCN(CC)CCCN(C(=O)C1CCCCC1)c1nc(-c2ccccc2)cs1.O=C(O)C(=O)O
InChIInChI=1S/C23H33N3OS.C2H2O4/c1-3-25(4-2)16-11-17-26(22(27)20-14-9-6-10-15-20)23-24-21(18-28-23)19-12-7-5-8-13-19;3-1(4)2(5)6/h5,7-8,12-13,18,20H,3-4,6,9-11,14-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGRFNOJPELZKXMB-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.61
Rot. Bonds9

About N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid

N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid (PubChem CID 171667862) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid
PubChem CID171667862
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC NameN-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid
SMILESCCN(CC)CCCN(C(=O)C1CCCCC1)c1nc(-c2ccccc2)cs1.O=C(O)C(=O)O
InChIInChI=1S/C23H33N3OS.C2H2O4/c1-3-25(4-2)16-11-17-26(22(27)20-14-9-6-10-15-20)23-24-21(18-28-23)19-12-7-5-8-13-19;3-1(4)2(5)6/h5,7-8,12-13,18,20H,3-4,6,9-11,14-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGRFNOJPELZKXMB-UHFFFAOYSA-N
XLogP4.61
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(4-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 3173507
N-[3-(diethylamino)propyl]-3,4,5-trimethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173578
N-[3-(diethylamino)propyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 3189574
N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55557719
N-[3-(diethylamino)propyl]-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3170750
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-methylcyclohexanecarboxamide
CID 1175967
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
CID 41345698
3-(2-chlorophenyl)-1-ethyl-1-(4-phenyl-1,3-thiazol-2-yl)urea
CID 22433545
2-(4-chlorophenoxy)-N-[3-(diethylamino)propyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 171667903
3-(2-chlorophenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
CID 22433516
N-[3-(dimethylamino)propyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3173561
3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium
CID 7124819

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid?
The IUPAC name of N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid (CID 171667862) is N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid.
What is the SMILES notation for N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid?
The canonical SMILES for N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid is CCN(CC)CCCN(C(=O)C1CCCCC1)c1nc(-c2ccccc2)cs1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid?
The InChIKey is GRFNOJPELZKXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS.C2H2O4/c1-3-25(4-2)16-11-17-26(22(27)20-14-9-6-10-15-20)23-24-21(18-28-23)19-12-7-5-8-13-19;3-1(4)2(5)6/h5,7-8,12-13,18,20H,3-4,6,9-11,14-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid?
N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid has a molecular weight of 489.64 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide;oxalic acid is sourced from PubChem (CID 171667862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).