2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride

C16H24ClN7O2S — CID 155511930

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride
SMILESCl.Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIInChI=1S/C16H23N7O2S.ClH/c1-20-13(23(24)25)11-17-14(20)15-18-19-16(26-15)22-9-5-12(6-10-22)21-7-3-2-4-8-21;/h11-12H,2-10H2,1H3;1H
InChIKeyRGZPYOONGLETQC-UHFFFAOYSA-N
MW413.94 g/mol
LogP2.72
Rot. Bonds4

About 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride

2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride (PubChem CID 155511930) has the molecular formula C16H24ClN7O2S and a molecular weight of 413.94 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride
PubChem CID155511930
Molecular FormulaC16H24ClN7O2S
Molecular Weight413.94 g/mol
Exact Mass413.14
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride
SMILESCl.Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIInChI=1S/C16H23N7O2S.ClH/c1-20-13(23(24)25)11-17-14(20)15-18-19-16(26-15)22-9-5-12(6-10-22)21-7-3-2-4-8-21;/h11-12H,2-10H2,1H3;1H
InChIKeyRGZPYOONGLETQC-UHFFFAOYSA-N
XLogP2.72
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.94
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride (CID 155511930) is 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride is Cl.Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride?
The InChIKey is RGZPYOONGLETQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2S.ClH/c1-20-13(23(24)25)11-17-14(20)15-18-19-16(26-15)22-9-5-12(6-10-22)21-7-3-2-4-8-21;/h11-12H,2-10H2,1H3;1H.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride?
2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride has a molecular weight of 413.94 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;hydrochloride is sourced from PubChem (CID 155511930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).