3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C16H18N4O3S — CID 3886673

IUPAC3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCCCc1nnc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H18N4O3S/c1-2-3-4-8-15-18-19-16(24-15)17-14(21)10-9-12-6-5-7-13(11-12)20(22)23/h5-7,9-11H,2-4,8H2,1H3,(H,17,19,21)
InChIKeyZOSDRAOAYFTXMS-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.83
Rot. Bonds8

About 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 3886673) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID3886673
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCCCc1nnc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H18N4O3S/c1-2-3-4-8-15-18-19-16(24-15)17-14(21)10-9-12-6-5-7-13(11-12)20(22)23/h5-7,9-11H,2-4,8H2,1H3,(H,17,19,21)
InChIKeyZOSDRAOAYFTXMS-UHFFFAOYSA-N
XLogP3.83
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78792560
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514
(E)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 60576198
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 3886673) is 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCCCc1nnc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is ZOSDRAOAYFTXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-2-3-4-8-15-18-19-16(24-15)17-14(21)10-9-12-6-5-7-13(11-12)20(22)23/h5-7,9-11H,2-4,8H2,1H3,(H,17,19,21).
What are the key properties of 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 346.41 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 3886673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).