cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone

C14H17N5O3S — CID 133498971

IUPACcyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N5O3S/c20-13(10-2-3-10)17-5-1-4-16(6-7-17)11-12(19(21)22)18-8-9-23-14(18)15-11/h8-10H,1-7H2
InChIKeyQCNLUHRVVFJGDQ-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.75
Rot. Bonds3

About cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133498971) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133498971
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Namecyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N5O3S/c20-13(10-2-3-10)17-5-1-4-16(6-7-17)11-12(19(21)22)18-8-9-23-14(18)15-11/h8-10H,1-7H2
InChIKeyQCNLUHRVVFJGDQ-UHFFFAOYSA-N
XLogP1.75
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]methanone
CID 99251972
1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxamide
CID 40724852
(3R)-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-3-ol
CID 40725285
[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone
CID 18142715
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-ol
CID 80702476
ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
CID 51245763
N-cyclopentyl-2-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]propanamide
CID 133287726
N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine
CID 80546147
2-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)pyrrolidin-3-yl]ethanol
CID 115657955
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid
CID 63124084
1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49431524
2-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]-N-phenylacetamide
CID 31257866

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone (CID 133498971) is cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CC1)N1CCCN(c2nc3sccn3c2[N+](=O)[O-])CC1.
What is the InChIKey of cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QCNLUHRVVFJGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c20-13(10-2-3-10)17-5-1-4-16(6-7-17)11-12(19(21)22)18-8-9-23-14(18)15-11/h8-10H,1-7H2.
What are the key properties of cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 335.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133498971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).