N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

C22H25N5O4S — CID 56675800

IUPACN-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIInChI=1S/C22H25N5O4S/c28-22(23-17-9-13-32(29,30)14-10-17)27-11-7-16(8-12-27)21-25-20(26-31-21)19-6-5-15-3-1-2-4-18(15)24-19/h1-6,16-17H,7-14H2,(H,23,28)
InChIKeyNMEMIWRPMNAKKF-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.75
Rot. Bonds3

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

N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 56675800) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
PubChem CID56675800
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIInChI=1S/C22H25N5O4S/c28-22(23-17-9-13-32(29,30)14-10-17)27-11-7-16(8-12-27)21-25-20(26-31-21)19-6-5-15-3-1-2-4-18(15)24-19/h1-6,16-17H,7-14H2,(H,23,28)
InChIKeyNMEMIWRPMNAKKF-UHFFFAOYSA-N
XLogP2.75
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (CID 56675800) is N-(1,1-dioxothian-4-yl)-4-(3-quinolin-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-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide is O=C(NC1CCS(=O)(=O)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is NMEMIWRPMNAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c28-22(23-17-9-13-32(29,30)14-10-17)27-11-7-16(8-12-27)21-25-20(26-31-21)19-6-5-15-3-1-2-4-18(15)24-19/h1-6,16-17H,7-14H2,(H,23,28).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 56675800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).