7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one

C23H19Br2F3N4O2S — CID 118575253

IUPAC7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESO=C1c2ccc(Br)cc2NC2(CCN(Cc3cnc(Br)s3)CC2)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19Br2F3N4O2S/c24-14-1-6-18-19(11-14)30-22(7-9-31(10-8-22)13-17-12-29-21(25)35-17)32(20(18)33)15-2-4-16(5-3-15)34-23(26,27)28/h1-6,11-12,30H,7-10,13H2
InChIKeyGFSACPAJPMYIMI-UHFFFAOYSA-N
MW632.30 g/mol
LogP6.63
Rot. Bonds4

About 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one

7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one (PubChem CID 118575253) has the molecular formula C23H19Br2F3N4O2S and a molecular weight of 632.30 g/mol. Its IUPAC name is 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one
PubChem CID118575253
Molecular FormulaC23H19Br2F3N4O2S
Molecular Weight632.30 g/mol
Exact Mass629.95
IUPAC Name7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESO=C1c2ccc(Br)cc2NC2(CCN(Cc3cnc(Br)s3)CC2)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19Br2F3N4O2S/c24-14-1-6-18-19(11-14)30-22(7-9-31(10-8-22)13-17-12-29-21(25)35-17)32(20(18)33)15-2-4-16(5-3-15)34-23(26,27)28/h1-6,11-12,30H,7-10,13H2
InChIKeyGFSACPAJPMYIMI-UHFFFAOYSA-N
XLogP6.63
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.30
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one (CID 118575253) is 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one is O=C1c2ccc(Br)cc2NC2(CCN(Cc3cnc(Br)s3)CC2)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The InChIKey is GFSACPAJPMYIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2F3N4O2S/c24-14-1-6-18-19(11-14)30-22(7-9-31(10-8-22)13-17-12-29-21(25)35-17)32(20(18)33)15-2-4-16(5-3-15)34-23(26,27)28/h1-6,11-12,30H,7-10,13H2.
What are the key properties of 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one?
7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one has a molecular weight of 632.30 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1'-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 118575253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).