3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide

C22H18N6O3S — CID 55997438

IUPAC3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
SMILESCC(Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C22H18N6O3S/c1-14(17-6-2-3-10-24-17)25-18-8-7-15(11-20(18)28(30)31)21(29)27-22-26-19(13-32-22)16-5-4-9-23-12-16/h2-14,25H,1H3,(H,26,27,29)
InChIKeyXXBCHTNUXDRIAJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.93
Rot. Bonds7

About 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide

3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 55997438) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
PubChem CID55997438
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
SMILESCC(Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C22H18N6O3S/c1-14(17-6-2-3-10-24-17)25-18-8-7-15(11-20(18)28(30)31)21(29)27-22-26-19(13-32-22)16-5-4-9-23-12-16/h2-14,25H,1H3,(H,26,27,29)
InChIKeyXXBCHTNUXDRIAJ-UHFFFAOYSA-N
XLogP4.93
TPSA122.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 40676286
2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide
CID 56570331
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
6-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 18151055
4-methoxy-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 8924132
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide (CID 55997438) is 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide is CC(Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is XXBCHTNUXDRIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-14(17-6-2-3-10-24-17)25-18-8-7-15(11-20(18)28(30)31)21(29)27-22-26-19(13-32-22)16-5-4-9-23-12-16/h2-14,25H,1H3,(H,26,27,29).
What are the key properties of 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 446.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 55997438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).