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

C16H23N7O2S — CID 155511931

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIInChI=1S/C16H23N7O2S/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
InChIKeyCPSYFPCSSSCECA-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.30
Rot. Bonds4

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

2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 155511931) has the molecular formula C16H23N7O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID155511931
Molecular FormulaC16H23N7O2S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIInChI=1S/C16H23N7O2S/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
InChIKeyCPSYFPCSSSCECA-UHFFFAOYSA-N
XLogP2.30
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.30
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?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (CID 155511931) is 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is 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?
The InChIKey is CPSYFPCSSSCECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2S/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.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 377.47 g/mol, XLogP of 2.30, 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 is sourced from PubChem (CID 155511931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).