4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide

C17H18N4O3S — CID 78858316

IUPAC4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2cn3ccsc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3S/c1-17(2,3)13-5-4-11(8-14(13)21(23)24)15(22)18-9-12-10-20-6-7-25-16(20)19-12/h4-8,10H,9H2,1-3H3,(H,18,22)
InChIKeySWWSIFGVLIFWRD-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.53
Rot. Bonds4

About 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide

4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide (PubChem CID 78858316) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide
PubChem CID78858316
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2cn3ccsc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3S/c1-17(2,3)13-5-4-11(8-14(13)21(23)24)15(22)18-9-12-10-20-6-7-25-16(20)19-12/h4-8,10H,9H2,1-3H3,(H,18,22)
InChIKeySWWSIFGVLIFWRD-UHFFFAOYSA-N
XLogP3.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(2-nitrophenyl)acetamide
CID 134027757
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methoxybenzamide
CID 3658662
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
4-acetamido-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)benzamide
CID 134027726
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylsulfonylbenzamide
CID 134027697
4-cyano-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)benzamide
CID 134025287
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4,5-dimethylthiophene-2-carboxamide
CID 78851235
4-(difluoromethoxy)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methoxybenzamide
CID 52563386
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
CID 3887000
3,4-difluoro-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)benzamide
CID 7150810
N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2,3-dimethylquinoxaline-6-carboxamide
CID 110661566

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide?
The IUPAC name of 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide (CID 78858316) is 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide is CC(C)(C)c1ccc(C(=O)NCc2cn3ccsc3n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide?
The InChIKey is SWWSIFGVLIFWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-17(2,3)13-5-4-11(8-14(13)21(23)24)15(22)18-9-12-10-20-6-7-25-16(20)19-12/h4-8,10H,9H2,1-3H3,(H,18,22).
What are the key properties of 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide?
4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide has a molecular weight of 358.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 78858316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).