[3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C19H25N3O2S — CID 132765239

IUPAC[3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC1CCc2sc(C(=O)N3CCCC(c4cc(CO)[nH]n4)C3)cc2C1
InChIInChI=1S/C19H25N3O2S/c1-12-4-5-17-14(7-12)8-18(25-17)19(24)22-6-2-3-13(10-22)16-9-15(11-23)20-21-16/h8-9,12-13,23H,2-7,10-11H2,1H3,(H,20,21)
InChIKeyPLBMPIGVKBTVQR-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.11
Rot. Bonds3

About [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 132765239) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID132765239
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name[3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC1CCc2sc(C(=O)N3CCCC(c4cc(CO)[nH]n4)C3)cc2C1
InChIInChI=1S/C19H25N3O2S/c1-12-4-5-17-14(7-12)8-18(25-17)19(24)22-6-2-3-13(10-22)16-9-15(11-23)20-21-16/h8-9,12-13,23H,2-7,10-11H2,1H3,(H,20,21)
InChIKeyPLBMPIGVKBTVQR-UHFFFAOYSA-N
XLogP3.11
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 132765240
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
(3-aminopiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119377929
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
[(3S)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 95824421
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 125011992
(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51078925
2-cyclopentyl-1-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43057752

Frequently Asked Questions

What is the IUPAC name of [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 132765239) is [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CC1CCc2sc(C(=O)N3CCCC(c4cc(CO)[nH]n4)C3)cc2C1.
What is the InChIKey of [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is PLBMPIGVKBTVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12-4-5-17-14(7-12)8-18(25-17)19(24)22-6-2-3-13(10-22)16-9-15(11-23)20-21-16/h8-9,12-13,23H,2-7,10-11H2,1H3,(H,20,21).
What are the key properties of [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 359.50 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 132765239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).