N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide

C23H21N5O3S — CID 31915532

IUPACN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide
SMILESCc1ccc(-c2nc(NC(=O)CCn3cnc([N+](=O)[O-])c3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N5O3S/c1-15-3-7-17(8-4-15)21-22(18-9-5-16(2)6-10-18)32-23(26-21)25-20(29)11-12-27-13-19(24-14-27)28(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,25,26,29)
InChIKeyYIXGSGMWQZQLDJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.23
Rot. Bonds7

About N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide

N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide (PubChem CID 31915532) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide
PubChem CID31915532
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide
SMILESCc1ccc(-c2nc(NC(=O)CCn3cnc([N+](=O)[O-])c3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N5O3S/c1-15-3-7-17(8-4-15)21-22(18-9-5-16(2)6-10-18)32-23(26-21)25-20(29)11-12-27-13-19(24-14-27)28(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,25,26,29)
InChIKeyYIXGSGMWQZQLDJ-UHFFFAOYSA-N
XLogP5.23
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.23
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

N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
CID 71657122
3-Phenyl-1-[(4-phenyl-thiazol-2-ylcarbamoyl)-methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 12005681
3-p-Tolyl-1-[(4-p-tolyl-thiazol-2-ylcarbamoyl)-methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16681816
3-Phenyl-1-[(4-p-tolyl-thiazol-2-ylcarbamoyl)-methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16745875
N-[4-[2-[4-(2-amino-1H-imidazol-5-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 71713908
6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
CID 162677346
1-{[4-(4-Fluoro-phenyl)-thiazol-2-ylcarbamoyl]-methyl}-3-p-tolyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 12005692
1-[(4-Phenyl-thiazol-2-ylcarbamoyl)-methyl]-3-p-tolyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16745829
N-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 25334638
N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide
CID 25334641
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitroimidazol-1-yl)acetamide
CID 118732531
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 166629791

Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide (CID 31915532) is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide is Cc1ccc(-c2nc(NC(=O)CCn3cnc([N+](=O)[O-])c3)sc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide?
The InChIKey is YIXGSGMWQZQLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-15-3-7-17(8-4-15)21-22(18-9-5-16(2)6-10-18)32-23(26-21)25-20(29)11-12-27-13-19(24-14-27)28(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,25,26,29).
What are the key properties of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide?
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide has a molecular weight of 447.52 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 31915532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).