2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol

C18H26N4OS — CID 126429945

IUPAC2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol
SMILESOCCn1ccc([C@H]2CCCN(Cc3nc4c(s3)CCCC4)C2)n1
InChIInChI=1S/C18H26N4OS/c23-11-10-22-9-7-15(20-22)14-4-3-8-21(12-14)13-18-19-16-5-1-2-6-17(16)24-18/h7,9,14,23H,1-6,8,10-13H2/t14-/m0/s1
InChIKeyIVQXLHJQPCMHRD-AWEZNQCLSA-N
MW346.50 g/mol
LogP2.59
Rot. Bonds5

About 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol

2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol (PubChem CID 126429945) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol
PubChem CID126429945
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol
SMILESOCCn1ccc([C@H]2CCCN(Cc3nc4c(s3)CCCC4)C2)n1
InChIInChI=1S/C18H26N4OS/c23-11-10-22-9-7-15(20-22)14-4-3-8-21(12-14)13-18-19-16-5-1-2-6-17(16)24-18/h7,9,14,23H,1-6,8,10-13H2/t14-/m0/s1
InChIKeyIVQXLHJQPCMHRD-AWEZNQCLSA-N
XLogP2.59
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126443440
2-[3-[(3S)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126429690
2-[3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126444321
2-chloro-3-[[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]phenol
CID 119060144
2-[3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol
CID 119064478
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2-[3-[1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 119073447
2-[3-[(3S)-1-[3-(furan-2-yl)propyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126431614
2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126435985
2-[3-[(3S)-1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126439547
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 126427954

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol (CID 126429945) is 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol is OCCn1ccc([C@H]2CCCN(Cc3nc4c(s3)CCCC4)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol?
The InChIKey is IVQXLHJQPCMHRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4OS/c23-11-10-22-9-7-15(20-22)14-4-3-8-21(12-14)13-18-19-16-5-1-2-6-17(16)24-18/h7,9,14,23H,1-6,8,10-13H2/t14-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol?
2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol has a molecular weight of 346.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 126429945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).