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

C27H31Br2N3OS — CID 3040535

IUPAC1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
SMILESBr.Br.OC1(c2ccc3ccccc3c2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21
InChIInChI=1S/C27H29N3OS.2BrH/c31-27(24-11-10-22-8-4-5-9-23(22)16-24)20-32-25-28-18-26(19-30(25)27)12-14-29(15-13-26)17-21-6-2-1-3-7-21;;/h1-11,16,31H,12-15,17-20H2;2*1H
InChIKeyCAUXKTPKZGSICG-UHFFFAOYSA-N
MW605.44 g/mol
LogP5.84
Rot. Bonds3

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

1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide (PubChem CID 3040535) has the molecular formula C27H31Br2N3OS and a molecular weight of 605.44 g/mol. Its IUPAC name is 1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide.

Molecular Properties

Compound Name1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
PubChem CID3040535
Molecular FormulaC27H31Br2N3OS
Molecular Weight605.44 g/mol
Exact Mass603.06
IUPAC Name1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide
SMILESBr.Br.OC1(c2ccc3ccccc3c2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21
InChIInChI=1S/C27H29N3OS.2BrH/c31-27(24-11-10-22-8-4-5-9-23(22)16-24)20-32-25-28-18-26(19-30(25)27)12-14-29(15-13-26)17-21-6-2-1-3-7-21;;/h1-11,16,31H,12-15,17-20H2;2*1H
InChIKeyCAUXKTPKZGSICG-UHFFFAOYSA-N
XLogP5.84
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.44
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The IUPAC name of 1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide (CID 3040535) is 1'-benzyl-3-naphthalen-2-ylspiro[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-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The canonical SMILES for 1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide is Br.Br.OC1(c2ccc3ccccc3c2)CSC2=NCC3(CCN(Cc4ccccc4)CC3)CN21.
What is the InChIKey of 1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
The InChIKey is CAUXKTPKZGSICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS.2BrH/c31-27(24-11-10-22-8-4-5-9-23(22)16-24)20-32-25-28-18-26(19-30(25)27)12-14-29(15-13-26)17-21-6-2-1-3-7-21;;/h1-11,16,31H,12-15,17-20H2;2*1H.
What are the key properties of 1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide?
1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide has a molecular weight of 605.44 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-naphthalen-2-ylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol;dihydrobromide is sourced from PubChem (CID 3040535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).