4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C23H27FN4OS — CID 3801413

IUPAC4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC(C)CC5)CC2)cc1F
InChIInChI=1S/C23H27FN4OS/c1-15-3-6-20-17(11-15)21-22(25-14-26-23(21)30-20)28-9-7-27(8-10-28)13-16-4-5-19(29-2)18(24)12-16/h4-5,12,14-15H,3,6-11,13H2,1-2H3
InChIKeyWPIBKFYNJCLOPO-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.29
Rot. Bonds4

About 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 3801413) has the molecular formula C23H27FN4OS and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID3801413
Molecular FormulaC23H27FN4OS
Molecular Weight426.56 g/mol
Exact Mass426.19
IUPAC Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC(C)CC5)CC2)cc1F
InChIInChI=1S/C23H27FN4OS/c1-15-3-6-20-17(11-15)21-22(25-14-26-23(21)30-20)28-9-7-27(8-10-28)13-16-4-5-19(29-2)18(24)12-16/h4-5,12,14-15H,3,6-11,13H2,1-2H3
InChIKeyWPIBKFYNJCLOPO-UHFFFAOYSA-N
XLogP4.29
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 3801413) is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC(C)CC5)CC2)cc1F.
What is the InChIKey of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WPIBKFYNJCLOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4OS/c1-15-3-6-20-17(11-15)21-22(25-14-26-23(21)30-20)28-9-7-27(8-10-28)13-16-4-5-19(29-2)18(24)12-16/h4-5,12,14-15H,3,6-11,13H2,1-2H3.
What are the key properties of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 426.56 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 3801413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).