1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C19H25N5O3S — CID 16959460

IUPAC1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C19H25N5O3S/c1-3-13(4-2)18-21-22-19(28-18)20-17(25)14-9-11-23(12-10-14)15-7-5-6-8-16(15)24(26)27/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,20,22,25)
InChIKeyVDCSPLGXDSSFLE-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.20
Rot. Bonds7

About 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 16959460) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID16959460
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C19H25N5O3S/c1-3-13(4-2)18-21-22-19(28-18)20-17(25)14-9-11-23(12-10-14)15-7-5-6-8-16(15)24(26)27/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,20,22,25)
InChIKeyVDCSPLGXDSSFLE-UHFFFAOYSA-N
XLogP4.20
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.20
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-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 55376950
N-(4-carbamoylphenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431636
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 39280111
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
1-(2,2-dimethylpropanoyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17224450
N-(3-methyl-2-pyridinyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 35031896
1-(2-nitrophenyl)-N-quinolin-2-ylpiperidine-4-carboxamide
CID 55367657
1-(2-nitrophenyl)-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 26358381
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
1-(2-nitrophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
CID 38961699

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 16959460) is 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCC(CC)c1nnc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)s1.
What is the InChIKey of 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is VDCSPLGXDSSFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-3-13(4-2)18-21-22-19(28-18)20-17(25)14-9-11-23(12-10-14)15-7-5-6-8-16(15)24(26)27/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,20,22,25).
What are the key properties of 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16959460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).