N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C17H15N5O5S — CID 55560369

IUPACN-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1cn2ccsc2n1
InChIInChI=1S/C17H15N5O5S/c23-15(18-9-11-10-20-6-7-28-16(20)19-11)2-1-5-21-13-4-3-12(22(25)26)8-14(13)27-17(21)24/h3-4,6-8,10H,1-2,5,9H2,(H,18,23)
InChIKeyAEBAFJYBRKKGNJ-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.31
Rot. Bonds7

About N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 55560369) has the molecular formula C17H15N5O5S and a molecular weight of 401.40 g/mol. Its IUPAC name is N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID55560369
Molecular FormulaC17H15N5O5S
Molecular Weight401.40 g/mol
Exact Mass401.08
IUPAC NameN-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1cn2ccsc2n1
InChIInChI=1S/C17H15N5O5S/c23-15(18-9-11-10-20-6-7-28-16(20)19-11)2-1-5-21-13-4-3-12(22(25)26)8-14(13)27-17(21)24/h3-4,6-8,10H,1-2,5,9H2,(H,18,23)
InChIKeyAEBAFJYBRKKGNJ-UHFFFAOYSA-N
XLogP2.31
TPSA124.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide 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

N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 9043748
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 25412652
N-[(2,3-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55582817
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501

Frequently Asked Questions

What is the IUPAC name of N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 55560369) is N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1cn2ccsc2n1.
What is the InChIKey of N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is AEBAFJYBRKKGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5S/c23-15(18-9-11-10-20-6-7-28-16(20)19-11)2-1-5-21-13-4-3-12(22(25)26)8-14(13)27-17(21)24/h3-4,6-8,10H,1-2,5,9H2,(H,18,23).
What are the key properties of N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 401.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 55560369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).