1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide

C23H29Br2N3OS — CID 3045492

IUPAC1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
SMILESBr.Br.OC1(c2ccccc2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21
InChIInChI=1S/C23H27N3OS.2BrH/c27-23(20-9-5-2-6-10-20)18-28-21-24-16-22(17-26(21)23)11-13-25(14-12-22)15-19-7-3-1-4-8-19;;/h1-10,27H,11-18H2;2*1H
InChIKeyBRUOWJYXKAPLJD-UHFFFAOYSA-N
MW555.38 g/mol
LogP4.69
Rot. Bonds3

About 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide

1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide (PubChem CID 3045492) has the molecular formula C23H29Br2N3OS and a molecular weight of 555.38 g/mol. Its IUPAC name is 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide.

Molecular Properties

Compound Name1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
PubChem CID3045492
Molecular FormulaC23H29Br2N3OS
Molecular Weight555.38 g/mol
Exact Mass553.04
IUPAC Name1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
SMILESBr.Br.OC1(c2ccccc2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21
InChIInChI=1S/C23H27N3OS.2BrH/c27-23(20-9-5-2-6-10-20)18-28-21-24-16-22(17-26(21)23)11-13-25(14-12-22)15-19-7-3-1-4-8-19;;/h1-10,27H,11-18H2;2*1H
InChIKeyBRUOWJYXKAPLJD-UHFFFAOYSA-N
XLogP4.69
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.38
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The IUPAC name of 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide (CID 3045492) is 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide.
What is the SMILES notation for 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The canonical SMILES for 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide is Br.Br.OC1(c2ccccc2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21.
What is the InChIKey of 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The InChIKey is BRUOWJYXKAPLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS.2BrH/c27-23(20-9-5-2-6-10-20)18-28-21-24-16-22(17-26(21)23)11-13-25(14-12-22)15-19-7-3-1-4-8-19;;/h1-10,27H,11-18H2;2*1H.
What are the key properties of 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide has a molecular weight of 555.38 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-phenylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide is sourced from PubChem (CID 3045492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).