2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol

C23H29N5OS — CID 133280147

IUPAC2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol
SMILESOCCn1nccc1C1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H29N5OS/c29-14-13-28-18(7-10-24-28)15-8-11-27(12-9-15)22-20-17-3-1-2-4-19(17)30-23(20)26-21(25-22)16-5-6-16/h7,10,15-16,29H,1-6,8-9,11-14H2
InChIKeyBIMHPTYXNRBYPI-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.02
Rot. Bonds5

About 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol

2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol (PubChem CID 133280147) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol
PubChem CID133280147
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol
SMILESOCCn1nccc1C1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H29N5OS/c29-14-13-28-18(7-10-24-28)15-8-11-27(12-9-15)22-20-17-3-1-2-4-19(17)30-23(20)26-21(25-22)16-5-6-16/h7,10,15-16,29H,1-6,8-9,11-14H2
InChIKeyBIMHPTYXNRBYPI-UHFFFAOYSA-N
XLogP4.02
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133280091
2-[5-[1-(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133280146
2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol
CID 133315164
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 48930568
2-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2-oxazolidine
CID 75455039
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3212856
2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133281339
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
[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
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799479
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799482
(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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol (CID 133280147) is 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol is OCCn1nccc1C1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol?
The InChIKey is BIMHPTYXNRBYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c29-14-13-28-18(7-10-24-28)15-8-11-27(12-9-15)22-20-17-3-1-2-4-19(17)30-23(20)26-21(25-22)16-5-6-16/h7,10,15-16,29H,1-6,8-9,11-14H2.
What are the key properties of 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol?
2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol has a molecular weight of 423.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 133280147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).