piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C18H22N2OS — CID 36675721

IUPACpiperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1c(-n2cccc2)sc2c1CCCC2)N1CCCCC1
InChIInChI=1S/C18H22N2OS/c21-17(19-10-4-1-5-11-19)16-14-8-2-3-9-15(14)22-18(16)20-12-6-7-13-20/h6-7,12-13H,1-5,8-11H2
InChIKeyCOLZSXRBXOCNRH-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.04
Rot. Bonds2

About piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 36675721) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Namepiperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID36675721
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Namepiperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1c(-n2cccc2)sc2c1CCCC2)N1CCCCC1
InChIInChI=1S/C18H22N2OS/c21-17(19-10-4-1-5-11-19)16-14-8-2-3-9-15(14)22-18(16)20-12-6-7-13-20/h6-7,12-13H,1-5,8-11H2
InChIKeyCOLZSXRBXOCNRH-UHFFFAOYSA-N
XLogP4.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-hydroxyethyl)piperazin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154742104
(3-hydroxypiperidin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110880456
(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 51252260
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 111695004
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46533257
[3-(dimethylamino)piperidin-1-yl]-(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methanone
CID 126767299
(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone
CID 55753726
3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 142146921
[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 36706847
methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 30118416
N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26720387
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 9490032

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 36675721) is piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1c(-n2cccc2)sc2c1CCCC2)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is COLZSXRBXOCNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c21-17(19-10-4-1-5-11-19)16-14-8-2-3-9-15(14)22-18(16)20-12-6-7-13-20/h6-7,12-13H,1-5,8-11H2.
What are the key properties of piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 314.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 36675721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).