2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide

C25H21N3O3S — CID 4285896

IUPAC2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
SMILESCCCc1sc(NC(=O)c2ccccc2[N+](=O)[O-])nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c1-2-8-22-23(19-15-13-18(14-16-19)17-9-4-3-5-10-17)26-25(32-22)27-24(29)20-11-6-7-12-21(20)28(30)31/h3-7,9-16H,2,8H2,1H3,(H,26,27,29)
InChIKeyVZXPRKVBTAZVKQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.59
Rot. Bonds7

About 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide

2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide (PubChem CID 4285896) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
PubChem CID4285896
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
SMILESCCCc1sc(NC(=O)c2ccccc2[N+](=O)[O-])nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c1-2-8-22-23(19-15-13-18(14-16-19)17-9-4-3-5-10-17)26-25(32-22)27-24(29)20-11-6-7-12-21(20)28(30)31/h3-7,9-16H,2,8H2,1H3,(H,26,27,29)
InChIKeyVZXPRKVBTAZVKQ-UHFFFAOYSA-N
XLogP6.59
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,4-dichloro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 5013046
N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 2257051
4-tert-butyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4061770
ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065546
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-2-methylbenzamide
CID 1347127
3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide
CID 3548894
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 4189184
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1136032
N-[4-(4-bromophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1282398
4-(dipropylsulfamoyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 3346909
2-phenoxy-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]acetamide
CID 3568889
4-methyl-N-[4-(4-methylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 1338053

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide (CID 4285896) is 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide is CCCc1sc(NC(=O)c2ccccc2[N+](=O)[O-])nc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is VZXPRKVBTAZVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-2-8-22-23(19-15-13-18(14-16-19)17-9-4-3-5-10-17)26-25(32-22)27-24(29)20-11-6-7-12-21(20)28(30)31/h3-7,9-16H,2,8H2,1H3,(H,26,27,29).
What are the key properties of 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide?
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 443.53 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4285896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).