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

C24H28N4OS — CID 91915592

IUPAC[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone
SMILESCC(C)CN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C24H28N4OS/c1-18(2)16-27-17-19-6-3-4-7-20(19)28-14-11-25-23(28)24(27)9-12-26(13-10-24)22(29)21-8-5-15-30-21/h3-8,11,14-15,18H,9-10,12-13,16-17H2,1-2H3
InChIKeyIISUICAGNJPFAS-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.54
Rot. Bonds3

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

[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone (PubChem CID 91915592) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone
PubChem CID91915592
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone
SMILESCC(C)CN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C24H28N4OS/c1-18(2)16-27-17-19-6-3-4-7-20(19)28-14-11-25-23(28)24(27)9-12-26(13-10-24)22(29)21-8-5-15-30-21/h3-8,11,14-15,18H,9-10,12-13,16-17H2,1-2H3
InChIKeyIISUICAGNJPFAS-UHFFFAOYSA-N
XLogP4.54
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone
CID 91915566
[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 91915586
2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone
CID 91915594
(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone
CID 91905781
2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one
CID 91915567
(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone
CID 97361072
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
(2S)-2-(2-propan-2-ylimidazol-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 97210714
2-methyl-1-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylpropan-1-one
CID 91915540
2-methyl-3-pyrazol-1-yl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 131950339
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone (CID 91915592) is [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone is CC(C)CN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccs1)CC2.
What is the InChIKey of [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone?
The InChIKey is IISUICAGNJPFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-18(2)16-27-17-19-6-3-4-7-20(19)28-14-11-25-23(28)24(27)9-12-26(13-10-24)22(29)21-8-5-15-30-21/h3-8,11,14-15,18H,9-10,12-13,16-17H2,1-2H3.
What are the key properties of [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone?
[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone has a molecular weight of 420.58 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 91915592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).