1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C22H28N4OS — CID 110235857

IUPAC1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1NC2(CCc3ccccc31)CCN(Cc1cnc(N3CCCCC3)s1)C2
InChIInChI=1S/C22H28N4OS/c27-20-19-7-3-2-6-17(19)8-9-22(24-20)10-13-25(16-22)15-18-14-23-21(28-18)26-11-4-1-5-12-26/h2-3,6-7,14H,1,4-5,8-13,15-16H2,(H,24,27)
InChIKeyULDHISPAFAKZMA-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.45
Rot. Bonds3

About 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 110235857) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID110235857
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1NC2(CCc3ccccc31)CCN(Cc1cnc(N3CCCCC3)s1)C2
InChIInChI=1S/C22H28N4OS/c27-20-19-7-3-2-6-17(19)8-9-22(24-20)10-13-25(16-22)15-18-14-23-21(28-18)26-11-4-1-5-12-26/h2-3,6-7,14H,1,4-5,8-13,15-16H2,(H,24,27)
InChIKeyULDHISPAFAKZMA-UHFFFAOYSA-N
XLogP3.45
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-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 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 110235857) is 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is O=C1NC2(CCc3ccccc31)CCN(Cc1cnc(N3CCCCC3)s1)C2.
What is the InChIKey of 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is ULDHISPAFAKZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c27-20-19-7-3-2-6-17(19)8-9-22(24-20)10-13-25(16-22)15-18-14-23-21(28-18)26-11-4-1-5-12-26/h2-3,6-7,14H,1,4-5,8-13,15-16H2,(H,24,27).
What are the key properties of 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 396.56 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 110235857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).