(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone

C22H24N4OS — CID 91905781

IUPAC(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)c2nccn2-c2ccccc2CN3C)s1
InChIInChI=1S/C22H24N4OS/c1-16-7-8-19(28-16)20(27)25-12-9-22(10-13-25)21-23-11-14-26(21)18-6-4-3-5-17(18)15-24(22)2/h3-8,11,14H,9-10,12-13,15H2,1-2H3
InChIKeyDRHJEFHIEFUSFC-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.82
Rot. Bonds1

About (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone

(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone (PubChem CID 91905781) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone
PubChem CID91905781
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)c2nccn2-c2ccccc2CN3C)s1
InChIInChI=1S/C22H24N4OS/c1-16-7-8-19(28-16)20(27)25-12-9-22(10-13-25)21-23-11-14-26(21)18-6-4-3-5-17(18)15-24(22)2/h3-8,11,14H,9-10,12-13,15H2,1-2H3
InChIKeyDRHJEFHIEFUSFC-UHFFFAOYSA-N
XLogP3.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone?
The IUPAC name of (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone (CID 91905781) is (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCC3(CC2)c2nccn2-c2ccccc2CN3C)s1.
What is the InChIKey of (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone?
The InChIKey is DRHJEFHIEFUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-16-7-8-19(28-16)20(27)25-12-9-22(10-13-25)21-23-11-14-26(21)18-6-4-3-5-17(18)15-24(22)2/h3-8,11,14H,9-10,12-13,15H2,1-2H3.
What are the key properties of (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone?
(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone has a molecular weight of 392.53 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91905781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).