N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide

C18H19N5O3S — CID 52707198

IUPACN-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESCCCc1nc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)sc1CC
InChIInChI=1S/C18H19N5O3S/c1-3-5-13-16(4-2)27-18(20-13)21-17(24)12-6-7-14(15(10-12)23(25)26)22-9-8-19-11-22/h6-11H,3-5H2,1-2H3,(H,20,21,24)
InChIKeyNSQRARIYYOPRJH-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.00
Rot. Bonds7

About N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide

N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 52707198) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID52707198
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESCCCc1nc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)sc1CC
InChIInChI=1S/C18H19N5O3S/c1-3-5-13-16(4-2)27-18(20-13)21-17(24)12-6-7-14(15(10-12)23(25)26)22-9-8-19-11-22/h6-11H,3-5H2,1-2H3,(H,20,21,24)
InChIKeyNSQRARIYYOPRJH-UHFFFAOYSA-N
XLogP4.00
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.00
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

4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide
CID 112760807
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 112761952
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 52699656
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 47064687
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide (CID 52707198) is N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide is CCCc1nc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)sc1CC.
What is the InChIKey of N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is NSQRARIYYOPRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-3-5-13-16(4-2)27-18(20-13)21-17(24)12-6-7-14(15(10-12)23(25)26)22-9-8-19-11-22/h6-11H,3-5H2,1-2H3,(H,20,21,24).
What are the key properties of N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide?
N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 385.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 52707198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).