N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C16H16N4O4S — CID 55435383

IUPACN-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(=O)c1csc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N4O4S/c1-10(21)12-9-25-16(17-12)18-15(22)11-4-5-13(14(8-11)20(23)24)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,22)
InChIKeyYZGMOHBUWCAMHR-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.11
Rot. Bonds5

About N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 55435383) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID55435383
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC NameN-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(=O)c1csc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N4O4S/c1-10(21)12-9-25-16(17-12)18-15(22)11-4-5-13(14(8-11)20(23)24)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,22)
InChIKeyYZGMOHBUWCAMHR-UHFFFAOYSA-N
XLogP3.11
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.11
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

3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 40676286
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 24650276
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108744019
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 55435383) is N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(=O)c1csc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is YZGMOHBUWCAMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-10(21)12-9-25-16(17-12)18-15(22)11-4-5-13(14(8-11)20(23)24)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,22).
What are the key properties of N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 360.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55435383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).