1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one

C15H14N6O3S — CID 133325017

IUPAC1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1cccc(Nc2nc3sccn3c2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N6O3S/c22-14-16-5-2-6-19(14)11-4-1-3-10(9-11)17-12-13(21(23)24)20-7-8-25-15(20)18-12/h1,3-4,7-9,17H,2,5-6H2,(H,16,22)
InChIKeyPJOUCUPLRFECDQ-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.97
Rot. Bonds4

About 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one

1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one (PubChem CID 133325017) has the molecular formula C15H14N6O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one
PubChem CID133325017
Molecular FormulaC15H14N6O3S
Molecular Weight358.38 g/mol
Exact Mass358.08
IUPAC Name1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1cccc(Nc2nc3sccn3c2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N6O3S/c22-14-16-5-2-6-19(14)11-4-1-3-10(9-11)17-12-13(21(23)24)20-7-8-25-15(20)18-12/h1,3-4,7-9,17H,2,5-6H2,(H,16,22)
InChIKeyPJOUCUPLRFECDQ-UHFFFAOYSA-N
XLogP2.97
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
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

5-nitro-N-phenylimidazo[2,1-b][1,3]thiazol-6-amine
CID 16780377
N-(2,3-dihydro-1H-inden-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 16780454
4-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)benzene-1,4-diamine
CID 43471134
N-[3-(methoxymethyl)phenyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 34004832
N-(4-morpholin-4-ylphenyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 18095042
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one
CID 133325003
N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]acetamide
CID 79026340
N-(cyclobutylmethyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 43427706
1-amino-N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]cyclopropane-1-carboxamide
CID 119809530
1-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]-1,3-diazinan-2-one
CID 133325076
N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 75423273
1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one
CID 133325045

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one (CID 133325017) is 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one is O=C1NCCCN1c1cccc(Nc2nc3sccn3c2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one?
The InChIKey is PJOUCUPLRFECDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3S/c22-14-16-5-2-6-19(14)11-4-1-3-10(9-11)17-12-13(21(23)24)20-7-8-25-15(20)18-12/h1,3-4,7-9,17H,2,5-6H2,(H,16,22).
What are the key properties of 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one?
1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one has a molecular weight of 358.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 133325017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).