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

C14H14N4O4S — CID 19182046

IUPAC4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O4S/c1-8-4-5-9(7-10(8)18(20)21)12(19)15-14-17-16-13(23-14)11-3-2-6-22-11/h4-5,7,11H,2-3,6H2,1H3,(H,15,17,19)
InChIKeyJMRQWJNXTVJAOS-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.86
Rot. Bonds4

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

4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 19182046) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID19182046
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O4S/c1-8-4-5-9(7-10(8)18(20)21)12(19)15-14-17-16-13(23-14)11-3-2-6-22-11/h4-5,7,11H,2-3,6H2,1H3,(H,15,17,19)
InChIKeyJMRQWJNXTVJAOS-UHFFFAOYSA-N
XLogP2.86
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.86
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

4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 39040742
N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 734593
3-chloro-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51721207
4-ethyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 35540422
4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 8502998
4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 29411788
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 17202955
N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 51719641
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
2,4-dimethyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide
CID 16644303
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 19182049

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 19182046) is 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JMRQWJNXTVJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-8-4-5-9(7-10(8)18(20)21)12(19)15-14-17-16-13(23-14)11-3-2-6-22-11/h4-5,7,11H,2-3,6H2,1H3,(H,15,17,19).
What are the key properties of 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 334.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 19182046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).