(5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one

C15H18BrN3OS — CID 168761757

IUPAC(5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one
SMILESO=C1N2[C@@H](CC[C@H]2c2cncc(Br)c2)SC12CCNCC2
InChIInChI=1S/C15H18BrN3OS/c16-11-7-10(8-18-9-11)12-1-2-13-19(12)14(20)15(21-13)3-5-17-6-4-15/h7-9,12-13,17H,1-6H2/t12-,13+/m0/s1
InChIKeyKXEFZJDUJCDCIS-QWHCGFSZSA-N
MW368.30 g/mol
LogP2.70
Rot. Bonds1

About (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one

(5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one (PubChem CID 168761757) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name(5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one
PubChem CID168761757
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name(5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one
SMILESO=C1N2[C@@H](CC[C@H]2c2cncc(Br)c2)SC12CCNCC2
InChIInChI=1S/C15H18BrN3OS/c16-11-7-10(8-18-9-11)12-1-2-13-19(12)14(20)15(21-13)3-5-17-6-4-15/h7-9,12-13,17H,1-6H2/t12-,13+/m0/s1
InChIKeyKXEFZJDUJCDCIS-QWHCGFSZSA-N
XLogP2.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one?
The IUPAC name of (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one (CID 168761757) is (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one.
What is the SMILES notation for (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one?
The canonical SMILES for (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one is O=C1N2[C@@H](CC[C@H]2c2cncc(Br)c2)SC12CCNCC2.
What is the InChIKey of (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one?
The InChIKey is KXEFZJDUJCDCIS-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c16-11-7-10(8-18-9-11)12-1-2-13-19(12)14(20)15(21-13)3-5-17-6-4-15/h7-9,12-13,17H,1-6H2/t12-,13+/m0/s1.
What are the key properties of (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one?
(5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one has a molecular weight of 368.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-5-(5-bromo-3-pyridinyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-2,4'-piperidine]-3-one is sourced from PubChem (CID 168761757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).