[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone

C25H30N4OS — CID 91915582

IUPAC[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2CC(C)C
InChIInChI=1S/C25H30N4OS/c1-18(2)16-28-17-20-6-4-5-7-21(20)29-14-11-26-24(29)25(28)9-12-27(13-10-25)23(30)22-19(3)8-15-31-22/h4-8,11,14-15,18H,9-10,12-13,16-17H2,1-3H3
InChIKeyAWABUOUDCGAXCD-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.85
Rot. Bonds3

About [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone

[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 91915582) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID91915582
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2CC(C)C
InChIInChI=1S/C25H30N4OS/c1-18(2)16-28-17-20-6-4-5-7-21(20)29-14-11-26-24(29)25(28)9-12-27(13-10-25)23(30)22-19(3)8-15-31-22/h4-8,11,14-15,18H,9-10,12-13,16-17H2,1-3H3
InChIKeyAWABUOUDCGAXCD-UHFFFAOYSA-N
XLogP4.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[[4-(Thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350505
N-(3-imidazol-1-ylpropyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4184826
1'-(3-Fluorobenzoyl)-5-isobutyl-5,6-dihydrospiro[imidazo[1,2-A][1,4]benzodiazepine-4,4'-piperidine]
CID 91915578
(3-methyl-2-thienyl)[2-phenyl-6,7-dihydroimidazo[1,2-a]pyrimidin-8(5H)-yl]methanone
CID 53183315
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
4-[(2-{1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine
CID 72874364
4-[(2-{1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
CID 72898209
N-[[2-(1H-imidazol-2-ylmethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide
CID 84591404
1'-(3-Fluorobenzoyl)-5-methyl-5,6-dihydrospiro[imidazo[1,2-A][1,4]benzodiazepine-4,4'-piperidine]
CID 91905762
1'-(4-Fluorobenzoyl)-5-methyl-5,6-dihydrospiro[imidazo[1,2-{a}][1,4]benzodiazepine-4,4'-piperidine]
CID 91915552
(2-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone
CID 91915576
1'-(4-Fluorobenzoyl)-5-isobutyl-5,6-dihydrospiro[imidazo[1,2-{a}][1,4]benzodiazepine-4,4'-piperidine]
CID 91915577

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]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone (CID 91915582) is [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2CC(C)C.
What is the InChIKey of [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is AWABUOUDCGAXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-18(2)16-28-17-20-6-4-5-7-21(20)29-14-11-26-24(29)25(28)9-12-27(13-10-25)23(30)22-19(3)8-15-31-22/h4-8,11,14-15,18H,9-10,12-13,16-17H2,1-3H3.
What are the key properties of [5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone?
[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 434.61 g/mol, XLogP of 4.85, 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]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91915582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).