5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide

C24H29N3O4S2 — CID 142776690

IUPAC5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1(Cc2ccc(S(=O)(=O)N3CCC(Nc4ccccc4)CC3)s2)C=CC=C(C(N)=O)C1
InChIInChI=1S/C24H29N3O4S2/c1-31-24(13-5-6-18(16-24)23(25)28)17-21-9-10-22(32-21)33(29,30)27-14-11-20(12-15-27)26-19-7-3-2-4-8-19/h2-10,13,20,26H,11-12,14-17H2,1H3,(H2,25,28)
InChIKeyDKHUBDFPCCICMZ-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.31
Rot. Bonds8

About 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide

5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142776690) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142776690
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1(Cc2ccc(S(=O)(=O)N3CCC(Nc4ccccc4)CC3)s2)C=CC=C(C(N)=O)C1
InChIInChI=1S/C24H29N3O4S2/c1-31-24(13-5-6-18(16-24)23(25)28)17-21-9-10-22(32-21)33(29,30)27-14-11-20(12-15-27)26-19-7-3-2-4-8-19/h2-10,13,20,26H,11-12,14-17H2,1H3,(H2,25,28)
InChIKeyDKHUBDFPCCICMZ-UHFFFAOYSA-N
XLogP3.31
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide (CID 142776690) is 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide is COC1(Cc2ccc(S(=O)(=O)N3CCC(Nc4ccccc4)CC3)s2)C=CC=C(C(N)=O)C1.
What is the InChIKey of 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is DKHUBDFPCCICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-31-24(13-5-6-18(16-24)23(25)28)17-21-9-10-22(32-21)33(29,30)27-14-11-20(12-15-27)26-19-7-3-2-4-8-19/h2-10,13,20,26H,11-12,14-17H2,1H3,(H2,25,28).
What are the key properties of 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide?
5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-methoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142776690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).