4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C31H36FN5OS — CID 3212855

IUPAC4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C31H36FN5OS/c32-22-5-7-23(8-6-22)33-30(38)37-11-9-36(10-12-37)27-26-24-3-1-2-4-25(24)39-28(26)35-29(34-27)31-16-19-13-20(17-31)15-21(14-19)18-31/h5-8,19-21H,1-4,9-18H2,(H,33,38)
InChIKeyAZTULUHIWHESPJ-UHFFFAOYSA-N
MW545.73 g/mol
LogP6.53
Rot. Bonds3

About 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 3212855) has the molecular formula C31H36FN5OS and a molecular weight of 545.73 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID3212855
Molecular FormulaC31H36FN5OS
Molecular Weight545.73 g/mol
Exact Mass545.26
IUPAC Name4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C31H36FN5OS/c32-22-5-7-23(8-6-22)33-30(38)37-11-9-36(10-12-37)27-26-24-3-1-2-4-25(24)39-28(26)35-29(34-27)31-16-19-13-20(17-31)15-21(14-19)18-31/h5-8,19-21H,1-4,9-18H2,(H,33,38)
InChIKeyAZTULUHIWHESPJ-UHFFFAOYSA-N
XLogP6.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 3212855) is 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is AZTULUHIWHESPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5OS/c32-22-5-7-23(8-6-22)33-30(38)37-11-9-36(10-12-37)27-26-24-3-1-2-4-25(24)39-28(26)35-29(34-27)31-16-19-13-20(17-31)15-21(14-19)18-31/h5-8,19-21H,1-4,9-18H2,(H,33,38).
What are the key properties of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3212855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).