3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H29F3N4OS — CID 10206672

IUPAC3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CCCC3
InChIInChI=1S/C25H29F3N4OS/c26-25(27,28)18-6-5-7-19(16-18)31-14-12-30(13-15-31)10-3-4-11-32-17-29-23-22(24(32)33)20-8-1-2-9-21(20)34-23/h5-7,16-17H,1-4,8-15H2
InChIKeyRBILXBDMUUENAL-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.96
Rot. Bonds6

About 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10206672) has the molecular formula C25H29F3N4OS and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10206672
Molecular FormulaC25H29F3N4OS
Molecular Weight490.60 g/mol
Exact Mass490.20
IUPAC Name3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CCCC3
InChIInChI=1S/C25H29F3N4OS/c26-25(27,28)18-6-5-7-19(16-18)31-14-12-30(13-15-31)10-3-4-11-32-17-29-23-22(24(32)33)20-8-1-2-9-21(20)34-23/h5-7,16-17H,1-4,8-15H2
InChIKeyRBILXBDMUUENAL-UHFFFAOYSA-N
XLogP4.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10206672) is 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CCCC3.
What is the InChIKey of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RBILXBDMUUENAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4OS/c26-25(27,28)18-6-5-7-19(16-18)31-14-12-30(13-15-31)10-3-4-11-32-17-29-23-22(24(32)33)20-8-1-2-9-21(20)34-23/h5-7,16-17H,1-4,8-15H2.
What are the key properties of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 490.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10206672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).