N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C22H25N3O5S — CID 118737854

IUPACN-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(CCc3ccccc3)CC2)c(=O)c1=O
InChIInChI=1S/C22H25N3O5S/c1-14-22(15(2)30-23-14)31(28,29)24-18-19(21(27)20(18)26)25-12-10-17(11-13-25)9-8-16-6-4-3-5-7-16/h3-7,17,24H,8-13H2,1-2H3
InChIKeyCOTIEJKCWSNEFH-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.54
Rot. Bonds7

About N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 118737854) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID118737854
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(CCc3ccccc3)CC2)c(=O)c1=O
InChIInChI=1S/C22H25N3O5S/c1-14-22(15(2)30-23-14)31(28,29)24-18-19(21(27)20(18)26)25-12-10-17(11-13-25)9-8-16-6-4-3-5-7-16/h3-7,17,24H,8-13H2,1-2H3
InChIKeyCOTIEJKCWSNEFH-UHFFFAOYSA-N
XLogP2.54
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 118737854) is N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(CCc3ccccc3)CC2)c(=O)c1=O.
What is the InChIKey of N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is COTIEJKCWSNEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-22(15(2)30-23-14)31(28,29)24-18-19(21(27)20(18)26)25-12-10-17(11-13-25)9-8-16-6-4-3-5-7-16/h3-7,17,24H,8-13H2,1-2H3.
What are the key properties of N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 443.53 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 118737854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).