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

C18H15N5O4S — CID 17311359

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
SMILESCCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C18H15N5O4S/c1-2-15-21-22-18(28-15)20-17(25)13-5-3-4-6-14(13)19-16(24)11-7-9-12(10-8-11)23(26)27/h3-10H,2H2,1H3,(H,19,24)(H,20,22,25)
InChIKeyLNQXECUIBRXFOP-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.51
Rot. Bonds6

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 17311359) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
PubChem CID17311359
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
SMILESCCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C18H15N5O4S/c1-2-15-21-22-18(28-15)20-17(25)13-5-3-4-6-14(13)19-16(24)11-7-9-12(10-8-11)23(26)27/h3-10H,2H2,1H3,(H,19,24)(H,20,22,25)
InChIKeyLNQXECUIBRXFOP-UHFFFAOYSA-N
XLogP3.51
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.51
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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylbenzoyl)amino]benzamide
CID 17311355
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropanoylamino)benzoyl]amino]benzamide
CID 17312168
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
N-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3,5-dimethoxybenzamide
CID 17311565
2,6-dichloro-N-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 17311642
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(3-methylbutanoylamino)benzamide
CID 17311855
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
CID 104773220
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
2-(cyanomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179672
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 5262182

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide (CID 17311359) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide is CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide?
The InChIKey is LNQXECUIBRXFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-2-15-21-22-18(28-15)20-17(25)13-5-3-4-6-14(13)19-16(24)11-7-9-12(10-8-11)23(26)27/h3-10H,2H2,1H3,(H,19,24)(H,20,22,25).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 397.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 17311359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).