N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

C21H26N6O4S — CID 56682417

IUPACN-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESCn1c(-c2noc(C3CCN(C(=O)NC4CCS(=O)(=O)CC4)CC3)n2)nc2ccccc21
InChIInChI=1S/C21H26N6O4S/c1-26-17-5-3-2-4-16(17)23-19(26)18-24-20(31-25-18)14-6-10-27(11-7-14)21(28)22-15-8-12-32(29,30)13-9-15/h2-5,14-15H,6-13H2,1H3,(H,22,28)
InChIKeyRNGVNDDVEJCTNU-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.09
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (PubChem CID 56682417) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
PubChem CID56682417
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC NameN-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESCn1c(-c2noc(C3CCN(C(=O)NC4CCS(=O)(=O)CC4)CC3)n2)nc2ccccc21
InChIInChI=1S/C21H26N6O4S/c1-26-17-5-3-2-4-16(17)23-19(26)18-24-20(31-25-18)14-6-10-27(11-7-14)21(28)22-15-8-12-32(29,30)13-9-15/h2-5,14-15H,6-13H2,1H3,(H,22,28)
InChIKeyRNGVNDDVEJCTNU-UHFFFAOYSA-N
XLogP2.09
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (CID 56682417) is N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is Cn1c(-c2noc(C3CCN(C(=O)NC4CCS(=O)(=O)CC4)CC3)n2)nc2ccccc21.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The InChIKey is RNGVNDDVEJCTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-26-17-5-3-2-4-16(17)23-19(26)18-24-20(31-25-18)14-6-10-27(11-7-14)21(28)22-15-8-12-32(29,30)13-9-15/h2-5,14-15H,6-13H2,1H3,(H,22,28).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 56682417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).