1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C25H27ClF3N5O2S — CID 10209554

IUPAC1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(CNc2nc(CN3CCN(C(=O)C(F)(F)F)CC3)nc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C25H27ClF3N5O2S/c1-36-18-7-6-15(12-17(18)26)13-30-22-21-16-4-2-3-5-19(16)37-23(21)32-20(31-22)14-33-8-10-34(11-9-33)24(35)25(27,28)29/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,30,31,32)
InChIKeyWFIGPSZPSIIENQ-UHFFFAOYSA-N
MW554.04 g/mol
LogP5.05
Rot. Bonds6

About 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 10209554) has the molecular formula C25H27ClF3N5O2S and a molecular weight of 554.04 g/mol. Its IUPAC name is 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID10209554
Molecular FormulaC25H27ClF3N5O2S
Molecular Weight554.04 g/mol
Exact Mass553.15
IUPAC Name1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(CNc2nc(CN3CCN(C(=O)C(F)(F)F)CC3)nc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C25H27ClF3N5O2S/c1-36-18-7-6-15(12-17(18)26)13-30-22-21-16-4-2-3-5-19(16)37-23(21)32-20(31-22)14-33-8-10-34(11-9-33)24(35)25(27,28)29/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,30,31,32)
InChIKeyWFIGPSZPSIIENQ-UHFFFAOYSA-N
XLogP5.05
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 10209554) is 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is COc1ccc(CNc2nc(CN3CCN(C(=O)C(F)(F)F)CC3)nc3sc4c(c23)CCCC4)cc1Cl.
What is the InChIKey of 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is WFIGPSZPSIIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O2S/c1-36-18-7-6-15(12-17(18)26)13-30-22-21-16-4-2-3-5-19(16)37-23(21)32-20(31-22)14-33-8-10-34(11-9-33)24(35)25(27,28)29/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,30,31,32).
What are the key properties of 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 554.04 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 10209554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).