3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C22H15N5O4S — CID 45018627

IUPAC3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15N5O4S/c28-19(14-9-11-18(12-10-14)27(30)31)23-17-8-4-7-16(13-17)20(29)24-22-26-25-21(32-22)15-5-2-1-3-6-15/h1-13H,(H,23,28)(H,24,26,29)
InChIKeyMIAALIRJKGUJSH-UHFFFAOYSA-N
MW445.46 g/mol
LogP4.62
Rot. Bonds6

About 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 45018627) has the molecular formula C22H15N5O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID45018627
Molecular FormulaC22H15N5O4S
Molecular Weight445.46 g/mol
Exact Mass445.08
IUPAC Name3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15N5O4S/c28-19(14-9-11-18(12-10-14)27(30)31)23-17-8-4-7-16(13-17)20(29)24-22-26-25-21(32-22)15-5-2-1-3-6-15/h1-13H,(H,23,28)(H,24,26,29)
InChIKeyMIAALIRJKGUJSH-UHFFFAOYSA-N
XLogP4.62
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
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

2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45014096
3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45020297
ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate
CID 45009508
4-bromo-3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991511
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 5022227
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 90462721

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 45018627) is 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is MIAALIRJKGUJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4S/c28-19(14-9-11-18(12-10-14)27(30)31)23-17-8-4-7-16(13-17)20(29)24-22-26-25-21(32-22)15-5-2-1-3-6-15/h1-13H,(H,23,28)(H,24,26,29).
What are the key properties of 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 445.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 45018627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).