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

C23H27Br2Cl2N3OS — CID 3040539

IUPAC1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
SMILESBr.Br.OC1(c2ccc(Cl)c(Cl)c2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21
InChIInChI=1S/C23H25Cl2N3OS.2BrH/c24-19-7-6-18(12-20(19)25)23(29)16-30-21-26-14-22(15-28(21)23)8-10-27(11-9-22)13-17-4-2-1-3-5-17;;/h1-7,12,29H,8-11,13-16H2;2*1H
InChIKeyDXBVBYFVUUZUKS-UHFFFAOYSA-N
MW624.27 g/mol
LogP6.00
Rot. Bonds3

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

1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide (PubChem CID 3040539) has the molecular formula C23H27Br2Cl2N3OS and a molecular weight of 624.27 g/mol. Its IUPAC name is 1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide.

Molecular Properties

Compound Name1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
PubChem CID3040539
Molecular FormulaC23H27Br2Cl2N3OS
Molecular Weight624.27 g/mol
Exact Mass620.96
IUPAC Name1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
SMILESBr.Br.OC1(c2ccc(Cl)c(Cl)c2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21
InChIInChI=1S/C23H25Cl2N3OS.2BrH/c24-19-7-6-18(12-20(19)25)23(29)16-30-21-26-14-22(15-28(21)23)8-10-27(11-9-22)13-17-4-2-1-3-5-17;;/h1-7,12,29H,8-11,13-16H2;2*1H
InChIKeyDXBVBYFVUUZUKS-UHFFFAOYSA-N
XLogP6.00
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.27
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide with MolForge

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Related Compounds

1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol
CID 3040536
1'-benzyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol
CID 3040542
3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol
CID 5153296
1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine
CID 142910305
2-benzyl-3-(3,4-dichlorophenyl)-5,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-3-ol
CID 12806283
7-benzyl-2,7-diazaspiro[3.5]nonane;dihydrochloride
CID 67386428
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
7-benzyl-2,7-diazaspiro[3.5]nonane;ethane
CID 145233671
1-benzyl-4-(2-phenylethyl)piperidin-4-ol
CID 143477186
1-benzyl-4-(3,5-difluorophenyl)piperidin-4-ol
CID 139966182
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
1-benzyl-3-(difluoromethyl)pyrrolidin-3-ol
CID 80605715

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The IUPAC name of 1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide (CID 3040539) is 1'-benzyl-3-(3,4-dichlorophenyl)spiro[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-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The canonical SMILES for 1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide is Br.Br.OC1(c2ccc(Cl)c(Cl)c2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21.
What is the InChIKey of 1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The InChIKey is DXBVBYFVUUZUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3OS.2BrH/c24-19-7-6-18(12-20(19)25)23(29)16-30-21-26-14-22(15-28(21)23)8-10-27(11-9-22)13-17-4-2-1-3-5-17;;/h1-7,12,29H,8-11,13-16H2;2*1H.
What are the key properties of 1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide has a molecular weight of 624.27 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-(3,4-dichlorophenyl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide is sourced from PubChem (CID 3040539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).