N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

C16H19N5O3S — CID 7551438

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCCc1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H19N5O3S/c1-2-14-18-19-16(25-14)17-15(22)11-6-7-12(13(10-11)21(23)24)20-8-4-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,17,19,22)
InChIKeyHFLYNWUXHJOZGZ-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.25
Rot. Bonds5

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 7551438) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID7551438
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCCc1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H19N5O3S/c1-2-14-18-19-16(25-14)17-15(22)11-6-7-12(13(10-11)21(23)24)20-8-4-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,17,19,22)
InChIKeyHFLYNWUXHJOZGZ-UHFFFAOYSA-N
XLogP3.25
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.25
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-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
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-(1,3-thiazol-2-yl)benzamide
CID 4572034
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
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
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 55376950
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (CID 7551438) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is CCc1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is HFLYNWUXHJOZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-2-14-18-19-16(25-14)17-15(22)11-6-7-12(13(10-11)21(23)24)20-8-4-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,17,19,22).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 361.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 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)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 7551438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).