(3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C22H23FN4OS — CID 55831125

IUPAC(3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1F
InChIInChI=1S/C22H23FN4OS/c1-14-6-7-15(12-17(14)23)22(28)27-10-8-26(9-11-27)20-19-16-4-2-3-5-18(16)29-21(19)25-13-24-20/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyVMXZEPIDVBPFRM-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.98
Rot. Bonds2

About (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 55831125) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID55831125
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name(3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1F
InChIInChI=1S/C22H23FN4OS/c1-14-6-7-15(12-17(14)23)22(28)27-10-8-26(9-11-27)20-19-16-4-2-3-5-18(16)29-21(19)25-13-24-20/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyVMXZEPIDVBPFRM-UHFFFAOYSA-N
XLogP3.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 55831125) is (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is VMXZEPIDVBPFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-14-6-7-15(12-17(14)23)22(28)27-10-8-26(9-11-27)20-19-16-4-2-3-5-18(16)29-21(19)25-13-24-20/h6-7,12-13H,2-5,8-11H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55831125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).