N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide

C15H17N5O3S — CID 566975

IUPACN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C15H17N5O3S/c21-13(10-19-8-2-1-3-9-19)16-15-18-17-14(24-15)11-4-6-12(7-5-11)20(22)23/h4-7H,1-3,8-10H2,(H,16,18,21)
InChIKeyBBYDGROCUMXZEJ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.54
Rot. Bonds5

About N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide

N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide (PubChem CID 566975) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide
PubChem CID566975
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C15H17N5O3S/c21-13(10-19-8-2-1-3-9-19)16-15-18-17-14(24-15)11-4-6-12(7-5-11)20(22)23/h4-7H,1-3,8-10H2,(H,16,18,21)
InChIKeyBBYDGROCUMXZEJ-UHFFFAOYSA-N
XLogP2.54
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide (CID 566975) is N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide is O=C(CN1CCCCC1)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide?
The InChIKey is BBYDGROCUMXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c21-13(10-19-8-2-1-3-9-19)16-15-18-17-14(24-15)11-4-6-12(7-5-11)20(22)23/h4-7H,1-3,8-10H2,(H,16,18,21).
What are the key properties of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide?
N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide has a molecular weight of 347.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 566975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).