1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone

C16H24N2O2S — CID 91921189

IUPAC1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1
InChIInChI=1S/C16H24N2O2S/c19-10-14-8-17-9-15(14)13-1-4-18(5-2-13)16(20)7-12-3-6-21-11-12/h3,6,11,13-15,17,19H,1-2,4-5,7-10H2/t14-,15-/m0/s1
InChIKeyBKVGMSHTTSOLPG-GJZGRUSLSA-N
MW308.45 g/mol
LogP1.36
Rot. Bonds4

About 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone

1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 91921189) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID91921189
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1
InChIInChI=1S/C16H24N2O2S/c19-10-14-8-17-9-15(14)13-1-4-18(5-2-13)16(20)7-12-3-6-21-11-12/h3,6,11,13-15,17,19H,1-2,4-5,7-10H2/t14-,15-/m0/s1
InChIKeyBKVGMSHTTSOLPG-GJZGRUSLSA-N
XLogP1.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,9-Diazaspiro[4.5]decan-2-yl)-2-thiophen-3-ylethanone
CID 172434200
N-methyl-4-[1-(2-thiophen-3-ylacetyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 91910207
N~1~-{(3S,4R)-4-[(Dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-YL}-2-(3-thienyl)acetamide
CID 91923012
1-[3-(1-Acetylpiperidin-4-YL)-4-(hydroxymethyl)pyrrolidin-1-YL]-2-(thiophen-3-YL)ethan-1-one
CID 132339130
(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 136582058
(3S)-N-[(4-thiophen-3-yloxan-4-yl)methyl]oxolane-3-carboxamide
CID 164634951
1-{4-[4-(Hydroxymethyl)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-YL]piperidin-1-YL}-2-methylpropan-1-one
CID 132339155
4-Hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one
CID 143270155
N-((1r,4r)-4-hydroxycyclohexyl)-2-(thiophen-3-yl)acetamide
CID 43389275
1-(3-Hydroxymethyl-piperidin-1-yl)-2-thiophen-3-yl-ethanone
CID 43403176
1-[3-(2-Hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 55064995
1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 55076355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone (CID 91921189) is 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is BKVGMSHTTSOLPG-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-10-14-8-17-9-15(14)13-1-4-18(5-2-13)16(20)7-12-3-6-21-11-12/h3,6,11,13-15,17,19H,1-2,4-5,7-10H2/t14-,15-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 308.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 91921189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).