N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide

C21H17N5O3S — CID 25334638

IUPACN-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C21H17N5O3S/c27-18(11-12-25-13-17(22-14-25)26(28)29)23-21-24-19(15-7-3-1-4-8-15)20(30-21)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,23,24,27)
InChIKeyYQZOCEABWGUFSI-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.61
Rot. Bonds7

About N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide

N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide (PubChem CID 25334638) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
PubChem CID25334638
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C21H17N5O3S/c27-18(11-12-25-13-17(22-14-25)26(28)29)23-21-24-19(15-7-3-1-4-8-15)20(30-21)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,23,24,27)
InChIKeyYQZOCEABWGUFSI-UHFFFAOYSA-N
XLogP4.61
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide (CID 25334638) is N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide is O=C(CCn1cnc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1.
What is the InChIKey of N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The InChIKey is YQZOCEABWGUFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-18(11-12-25-13-17(22-14-25)26(28)29)23-21-24-19(15-7-3-1-4-8-15)20(30-21)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,23,24,27).
What are the key properties of N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide?
N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide has a molecular weight of 419.47 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 25334638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).