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

C20H27N3O2S — CID 133315164

IUPAC2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol
SMILESOCCOC1CCCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C20H27N3O2S/c24-10-11-25-14-4-3-9-23(12-14)19-17-15-5-1-2-6-16(15)26-20(17)22-18(21-19)13-7-8-13/h13-14,24H,1-12H2
InChIKeyUDQMNSABCBPMME-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.43
Rot. Bonds5

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

2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol (PubChem CID 133315164) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol
PubChem CID133315164
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol
SMILESOCCOC1CCCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C20H27N3O2S/c24-10-11-25-14-4-3-9-23(12-14)19-17-15-5-1-2-6-16(15)26-20(17)22-18(21-19)13-7-8-13/h13-14,24H,1-12H2
InChIKeyUDQMNSABCBPMME-UHFFFAOYSA-N
XLogP3.43
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[1-(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol
CID 133315214
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
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 48930568
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3212856
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)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799482
2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133280091
1-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidin-3-ol
CID 42992661
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
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 56727379

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol?
The IUPAC name of 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol (CID 133315164) is 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol.
What is the SMILES notation for 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol?
The canonical SMILES for 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol is OCCOC1CCCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)C1.
What is the InChIKey of 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol?
The InChIKey is UDQMNSABCBPMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c24-10-11-25-14-4-3-9-23(12-14)19-17-15-5-1-2-6-16(15)26-20(17)22-18(21-19)13-7-8-13/h13-14,24H,1-12H2.
What are the key properties of 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol?
2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol has a molecular weight of 373.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol is sourced from PubChem (CID 133315164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).