4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C20H26N6O4S — CID 55376950

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCC(CC)c1nnc(NC(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H26N6O4S/c1-4-14(5-2)19-22-23-20(31-19)21-18(28)15-6-7-16(17(12-15)26(29)30)25-10-8-24(9-11-25)13(3)27/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,21,23,28)
InChIKeyGDEBPJGIONOAQE-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.27
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 55376950) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID55376950
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCC(CC)c1nnc(NC(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H26N6O4S/c1-4-14(5-2)19-22-23-20(31-19)21-18(28)15-6-7-16(17(12-15)26(29)30)25-10-8-24(9-11-25)13(3)27/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,21,23,28)
InChIKeyGDEBPJGIONOAQE-UHFFFAOYSA-N
XLogP3.27
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
4-(4-acetylpiperazin-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 46665576
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 16959460
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide
CID 119515216
3,4-dichloro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 735079
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride
CID 119515215

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 55376950) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCC(CC)c1nnc(NC(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is GDEBPJGIONOAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-4-14(5-2)19-22-23-20(31-19)21-18(28)15-6-7-16(17(12-15)26(29)30)25-10-8-24(9-11-25)13(3)27/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,21,23,28).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 446.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 55376950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).