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

C21H22N4OS — CID 91915566

IUPAC(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone
SMILESCN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C21H22N4OS/c1-23-15-16-5-2-3-6-17(16)25-13-10-22-20(25)21(23)8-11-24(12-9-21)19(26)18-7-4-14-27-18/h2-7,10,13-14H,8-9,11-12,15H2,1H3
InChIKeyYFRRFDUODBBGTN-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.51
Rot. Bonds1

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

(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone (PubChem CID 91915566) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone
PubChem CID91915566
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone
SMILESCN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C21H22N4OS/c1-23-15-16-5-2-3-6-17(16)25-13-10-22-20(25)21(23)8-11-24(12-9-21)19(26)18-7-4-14-27-18/h2-7,10,13-14H,8-9,11-12,15H2,1H3
InChIKeyYFRRFDUODBBGTN-UHFFFAOYSA-N
XLogP3.51
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone
CID 91905781
[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone
CID 91915592
2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one
CID 91915567
[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone
CID 91915582
[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 91915586
[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110409450
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155867496
furan-3-yl(spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone
CID 91915522
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone
CID 97361072

Frequently Asked Questions

What is the IUPAC name of (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone?
The IUPAC name of (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone (CID 91915566) is (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone is CN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccs1)CC2.
What is the InChIKey of (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone?
The InChIKey is YFRRFDUODBBGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-23-15-16-5-2-3-6-17(16)25-13-10-22-20(25)21(23)8-11-24(12-9-21)19(26)18-7-4-14-27-18/h2-7,10,13-14H,8-9,11-12,15H2,1H3.
What are the key properties of (5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone?
(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone has a molecular weight of 378.50 g/mol, XLogP of 3.51, 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)-thiophen-2-ylmethanone is sourced from PubChem (CID 91915566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).