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

C25H30N4O2S — CID 42799469

IUPACcyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN(c2nc(-c3ccco3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C25H30N4O2S/c30-25(17-7-2-1-3-8-17)29-14-12-28(13-15-29)23-21-18-9-4-5-11-20(18)32-24(21)27-22(26-23)19-10-6-16-31-19/h6,10,16-17H,1-5,7-9,11-15H2
InChIKeyYOSFUTNDIFXJCZ-UHFFFAOYSA-N
MW450.61 g/mol
LogP5.06
Rot. Bonds3

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

cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42799469) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42799469
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Namecyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN(c2nc(-c3ccco3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C25H30N4O2S/c30-25(17-7-2-1-3-8-17)29-14-12-28(13-15-29)23-21-18-9-4-5-11-20(18)32-24(21)27-22(26-23)19-10-6-16-31-19/h6,10,16-17H,1-5,7-9,11-15H2
InChIKeyYOSFUTNDIFXJCZ-UHFFFAOYSA-N
XLogP5.06
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1434935
2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42799989
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
cyclobutyl-[4-[2-(furan-2-yl)-6-methylquinazolin-4-yl]piperazin-1-yl]methanone
CID 83277028
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466569
cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799618
[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 62699662
(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42799539
[4-(5-cyclohexyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 42803055
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
1-[4-(5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42803049

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42799469) is cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(C1CCCCC1)N1CCN(c2nc(-c3ccco3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is YOSFUTNDIFXJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c30-25(17-7-2-1-3-8-17)29-14-12-28(13-15-29)23-21-18-9-4-5-11-20(18)32-24(21)27-22(26-23)19-10-6-16-31-19/h6,10,16-17H,1-5,7-9,11-15H2.
What are the key properties of cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 450.61 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42799469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).