[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone

C20H22N2O2S — CID 95202361

IUPAC[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
SMILESO=C(c1cc2sccc2[nH]1)N1CCC[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C20H22N2O2S/c23-14-20(12-15-5-2-1-3-6-15)8-4-9-22(13-20)19(24)17-11-18-16(21-17)7-10-25-18/h1-3,5-7,10-11,21,23H,4,8-9,12-14H2/t20-/m0/s1
InChIKeyWFCXTQJUSIRIDA-FQEVSTJZSA-N
MW354.48 g/mol
LogP3.69
Rot. Bonds4

About [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone

[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone (PubChem CID 95202361) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
PubChem CID95202361
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
SMILESO=C(c1cc2sccc2[nH]1)N1CCC[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C20H22N2O2S/c23-14-20(12-15-5-2-1-3-6-15)8-4-9-22(13-20)19(24)17-11-18-16(21-17)7-10-25-18/h1-3,5-7,10-11,21,23H,4,8-9,12-14H2/t20-/m0/s1
InChIKeyWFCXTQJUSIRIDA-FQEVSTJZSA-N
XLogP3.69
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-methyl-1'-(4H-thieno[3,2-b]pyrrole-5-carbonyl)spiro[indole-3,3'-piperidine]-2-one
CID 95725341
7-methyl-2-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 56751168
(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 50968436
[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1H-indol-2-yl)methanone
CID 95718598
(5R)-7-(cyclopropylmethyl)-2-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126431174
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 45185678
4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022016
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336
[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 95209404
1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 45171451
(1-oxo-1,4-thiazinan-4-yl)-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 86807716

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone (CID 95202361) is [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone is O=C(c1cc2sccc2[nH]1)N1CCC[C@](CO)(Cc2ccccc2)C1.
What is the InChIKey of [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is WFCXTQJUSIRIDA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-14-20(12-15-5-2-1-3-6-15)8-4-9-22(13-20)19(24)17-11-18-16(21-17)7-10-25-18/h1-3,5-7,10-11,21,23H,4,8-9,12-14H2/t20-/m0/s1.
What are the key properties of [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 354.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 95202361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).