N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C23H26F2N4S — CID 22182426

IUPACN-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(c1c(F)cccc1F)N1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H26F2N4S/c1-14(20-17(24)6-4-7-18(20)25)29-11-9-15(10-12-29)28-22-21-16-5-2-3-8-19(16)30-23(21)27-13-26-22/h4,6-7,13-15H,2-3,5,8-12H2,1H3,(H,26,27,28)
InChIKeyXVTDKXXDFXHHJE-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.49
Rot. Bonds4

About N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 22182426) has the molecular formula C23H26F2N4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID22182426
Molecular FormulaC23H26F2N4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(c1c(F)cccc1F)N1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H26F2N4S/c1-14(20-17(24)6-4-7-18(20)25)29-11-9-15(10-12-29)28-22-21-16-5-2-3-8-19(16)30-23(21)27-13-26-22/h4,6-7,13-15H,2-3,5,8-12H2,1H3,(H,26,27,28)
InChIKeyXVTDKXXDFXHHJE-UHFFFAOYSA-N
XLogP5.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 22182426) is N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC(c1c(F)cccc1F)N1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XVTDKXXDFXHHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4S/c1-14(20-17(24)6-4-7-18(20)25)29-11-9-15(10-12-29)28-22-21-16-5-2-3-8-19(16)30-23(21)27-13-26-22/h4,6-7,13-15H,2-3,5,8-12H2,1H3,(H,26,27,28).
What are the key properties of N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 428.55 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 22182426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).