4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide

C31H40FN3O4S — CID 66633375

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C31H40FN3O4S/c32-27-7-3-24(4-8-27)30(36)25-14-17-34(18-15-25)16-13-23-1-9-28(10-2-23)33-31(37)26-5-11-29(12-6-26)35-19-21-40(38,39)22-20-35/h3-8,11-12,23,25,28H,1-2,9-10,13-22H2,(H,33,37)
InChIKeyQBYSIICJVDRSOF-UHFFFAOYSA-N
MW569.74 g/mol
LogP4.33
Rot. Bonds8

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide

4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide (PubChem CID 66633375) has the molecular formula C31H40FN3O4S and a molecular weight of 569.74 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide
PubChem CID66633375
Molecular FormulaC31H40FN3O4S
Molecular Weight569.74 g/mol
Exact Mass569.27
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C31H40FN3O4S/c32-27-7-3-24(4-8-27)30(36)25-14-17-34(18-15-25)16-13-23-1-9-28(10-2-23)33-31(37)26-5-11-29(12-6-26)35-19-21-40(38,39)22-20-35/h3-8,11-12,23,25,28H,1-2,9-10,13-22H2,(H,33,37)
InChIKeyQBYSIICJVDRSOF-UHFFFAOYSA-N
XLogP4.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.74
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide (CID 66633375) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide is O=C(NC1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide?
The InChIKey is QBYSIICJVDRSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O4S/c32-27-7-3-24(4-8-27)30(36)25-14-17-34(18-15-25)16-13-23-1-9-28(10-2-23)33-31(37)26-5-11-29(12-6-26)35-19-21-40(38,39)22-20-35/h3-8,11-12,23,25,28H,1-2,9-10,13-22H2,(H,33,37).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide has a molecular weight of 569.74 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide is sourced from PubChem (CID 66633375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).