1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine

C16H19N5O2S — CID 133435883

IUPAC1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine
SMILESCC(CN(C)Cc1ccccc1)Nc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2S/c1-12(10-19(2)11-13-6-4-3-5-7-13)17-14-15(21(22)23)20-8-9-24-16(20)18-14/h3-9,12,17H,10-11H2,1-2H3
InChIKeyWNCVNBGKGRXWOJ-UHFFFAOYSA-N
MW345.43 g/mol
LogP3.24
Rot. Bonds7

About 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine

1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine (PubChem CID 133435883) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine
PubChem CID133435883
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine
SMILESCC(CN(C)Cc1ccccc1)Nc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2S/c1-12(10-19(2)11-13-6-4-3-5-7-13)17-14-15(21(22)23)20-8-9-24-16(20)18-14/h3-9,12,17H,10-11H2,1-2H3
InChIKeyWNCVNBGKGRXWOJ-UHFFFAOYSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
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 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine 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

3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
CID 43471124
5-nitro-N-[(2S)-pentan-2-yl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 30065324
N-[(2R)-4-(furan-2-yl)butan-2-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 51432873
2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-phenylethanol
CID 43393095
N-[1-(3-fluorophenyl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60677982
N-[1-(4-methylphenyl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60967724
N-[1-(2,4-difluorophenoxy)propan-2-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 133273714
N-[1-(4-bromophenyl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60677788
N-[(2-ethylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 64694286
1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol
CID 133435526
N-(3-methylsulfanylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 63965950
N,N-dimethyl-2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]acetamide
CID 43388438

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine?
The IUPAC name of 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine (CID 133435883) is 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine?
The canonical SMILES for 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine is CC(CN(C)Cc1ccccc1)Nc1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine?
The InChIKey is WNCVNBGKGRXWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-12(10-19(2)11-13-6-4-3-5-7-13)17-14-15(21(22)23)20-8-9-24-16(20)18-14/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine?
1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine has a molecular weight of 345.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine is sourced from PubChem (CID 133435883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).