4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C18H16N4O3S2 — CID 17319561

IUPAC4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCCCc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O3S2/c23-16(14-8-10-15(11-9-14)22(24)25)19-17-20-21-18(27-17)26-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,19,20,23)
InChIKeyBVGLLCKCTRDAIL-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.42
Rot. Bonds8

About 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17319561) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17319561
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCCCc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O3S2/c23-16(14-8-10-15(11-9-14)22(24)25)19-17-20-21-18(27-17)26-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,19,20,23)
InChIKeyBVGLLCKCTRDAIL-UHFFFAOYSA-N
XLogP4.42
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51199280
2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319852
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 5122164
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17320877
4-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832986
N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 17320867
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 17319555
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320539

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 17319561) is 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCCCc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BVGLLCKCTRDAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c23-16(14-8-10-15(11-9-14)22(24)25)19-17-20-21-18(27-17)26-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,19,20,23).
What are the key properties of 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 400.49 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17319561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).