1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol

C16H18N4O3S — CID 133435526

IUPAC1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(Cc1ccccc1)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3S/c1-16(2,21)11-18(10-12-6-4-3-5-7-12)13-14(20(22)23)19-8-9-24-15(19)17-13/h3-9,21H,10-11H2,1-2H3
InChIKeyXPAQKMUULFDHTK-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.08
Rot. Bonds6

About 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol

1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol (PubChem CID 133435526) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol
PubChem CID133435526
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(Cc1ccccc1)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3S/c1-16(2,21)11-18(10-12-6-4-3-5-7-12)13-14(20(22)23)19-8-9-24-15(19)17-13/h3-9,21H,10-11H2,1-2H3
InChIKeyXPAQKMUULFDHTK-UHFFFAOYSA-N
XLogP3.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.08
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'}

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Related Compounds

1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol
CID 133497094
1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine
CID 133435883
2-[ethyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 51245916
5-[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]pentan-1-ol
CID 107203480
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 18095773
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1-phenylethanol
CID 63201214
2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-phenylethanol
CID 43393095
2-[cyclopentyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]acetic acid
CID 60838498
5-nitro-N-phenylimidazo[2,1-b][1,3]thiazol-6-amine
CID 16780377
5-(2-aminoethyl)-N-benzyl-N-ethylimidazo[2,1-b][1,3]thiazol-6-amine
CID 63783393
N-[(2-ethylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 64694286
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-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol (CID 133435526) is 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol is CC(C)(O)CN(Cc1ccccc1)c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol?
The InChIKey is XPAQKMUULFDHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2,21)11-18(10-12-6-4-3-5-7-12)13-14(20(22)23)19-8-9-24-15(19)17-13/h3-9,21H,10-11H2,1-2H3.
What are the key properties of 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol?
1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol has a molecular weight of 346.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol is sourced from PubChem (CID 133435526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).