N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C26H27F3N4O4S — CID 155831870

IUPACN-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O2S.C2HF3O2/c1-3-28(4-2)14-8-13-25-23(29)18-11-12-21-19(15-18)22(27-30-21)20-16-31-24(26-20)17-9-6-5-7-10-17;3-2(4,5)1(6)7/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3,(H,25,29);(H,6,7)
InChIKeyUPOKKBBDMAXODZ-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.71
Rot. Bonds9

About N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831870) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155831870
Molecular FormulaC26H27F3N4O4S
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC NameN-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O2S.C2HF3O2/c1-3-28(4-2)14-8-13-25-23(29)18-11-12-21-19(15-18)22(27-30-21)20-16-31-24(26-20)17-9-6-5-7-10-17;3-2(4,5)1(6)7/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3,(H,25,29);(H,6,7)
InChIKeyUPOKKBBDMAXODZ-UHFFFAOYSA-N
XLogP5.71
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155831870) is N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UPOKKBBDMAXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S.C2HF3O2/c1-3-28(4-2)14-8-13-25-23(29)18-11-12-21-19(15-18)22(27-30-21)20-16-31-24(26-20)17-9-6-5-7-10-17;3-2(4,5)1(6)7/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3,(H,25,29);(H,6,7).
What are the key properties of N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).