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

C18H26N4OS — CID 133281344

IUPAC2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(CNc2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C18H26N4OS/c23-10-9-22-7-5-13(6-8-22)11-19-17-16-14-3-1-2-4-15(14)24-18(16)21-12-20-17/h12-13,23H,1-11H2,(H,19,20,21)
InChIKeyWKBLMCCMZWCTTR-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.69
Rot. Bonds5

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

2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol (PubChem CID 133281344) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol
PubChem CID133281344
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(CNc2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C18H26N4OS/c23-10-9-22-7-5-13(6-8-22)11-19-17-16-14-3-1-2-4-15(14)24-18(16)21-12-20-17/h12-13,23H,1-11H2,(H,19,20,21)
InChIKeyWKBLMCCMZWCTTR-UHFFFAOYSA-N
XLogP2.69
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133399813
2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]cyclopentan-1-ol
CID 133324040
4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol
CID 166367965
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2517603
N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133348879
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
3,3-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butan-1-ol
CID 133332215
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 17472916
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol (CID 133281344) is 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol is OCCN1CCC(CNc2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol?
The InChIKey is WKBLMCCMZWCTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c23-10-9-22-7-5-13(6-8-22)11-19-17-16-14-3-1-2-4-15(14)24-18(16)21-12-20-17/h12-13,23H,1-11H2,(H,19,20,21).
What are the key properties of 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol?
2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol has a molecular weight of 346.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 133281344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).