3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide

C22H25N3O5S — CID 90684390

IUPAC3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide
SMILESCc1ccc(CC2CCN(c3c(NS(=O)(=O)c4c(C)noc4C)c(=O)c3=O)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-13-4-6-16(7-5-13)12-17-8-10-25(11-9-17)19-18(20(26)21(19)27)24-31(28,29)22-14(2)23-30-15(22)3/h4-7,17,24H,8-12H2,1-3H3
InChIKeyDJQHTHRCUXNHLQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.46
Rot. Bonds6

About 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide (PubChem CID 90684390) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide
PubChem CID90684390
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide
SMILESCc1ccc(CC2CCN(c3c(NS(=O)(=O)c4c(C)noc4C)c(=O)c3=O)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-13-4-6-16(7-5-13)12-17-8-10-25(11-9-17)19-18(20(26)21(19)27)24-31(28,29)22-14(2)23-30-15(22)3/h4-7,17,24H,8-12H2,1-3H3
InChIKeyDJQHTHRCUXNHLQ-UHFFFAOYSA-N
XLogP2.46
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.46
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 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide (CID 90684390) is 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide is Cc1ccc(CC2CCN(c3c(NS(=O)(=O)c4c(C)noc4C)c(=O)c3=O)CC2)cc1.
What is the InChIKey of 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide?
The InChIKey is DJQHTHRCUXNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-13-4-6-16(7-5-13)12-17-8-10-25(11-9-17)19-18(20(26)21(19)27)24-31(28,29)22-14(2)23-30-15(22)3/h4-7,17,24H,8-12H2,1-3H3.
What are the key properties of 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide has a molecular weight of 443.53 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 90684390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).