N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide

C17H21N5O3S — CID 7551443

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H21N5O3S/c1-3-15-19-20-17(26-15)18-16(23)12-6-7-13(14(9-12)22(24)25)21-8-4-5-11(2)10-21/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,20,23)/t11-/m1/s1
InChIKeyIDUWSUHVXGYMRH-LLVKDONJSA-N
MW375.45 g/mol
LogP3.50
Rot. Bonds5

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide (PubChem CID 7551443) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
PubChem CID7551443
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H21N5O3S/c1-3-15-19-20-17(26-15)18-16(23)12-6-7-13(14(9-12)22(24)25)21-8-4-5-11(2)10-21/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,20,23)/t11-/m1/s1
InChIKeyIDUWSUHVXGYMRH-LLVKDONJSA-N
XLogP3.50
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.50
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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919608
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide (CID 7551443) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide is CCc1nnc(NC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The InChIKey is IDUWSUHVXGYMRH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-3-15-19-20-17(26-15)18-16(23)12-6-7-13(14(9-12)22(24)25)21-8-4-5-11(2)10-21/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,20,23)/t11-/m1/s1.
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide has a molecular weight of 375.45 g/mol, XLogP of 3.50, 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)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 7551443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).