1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C18H28N2O2S — CID 72929801

IUPAC1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H28N2O2S/c21-13-17-12-20(18(22)9-15-5-8-23-14-15)11-16(17)10-19-6-3-1-2-4-7-19/h5,8,14,16-17,21H,1-4,6-7,9-13H2/t16-,17-/m1/s1
InChIKeyKNBIYQXKELWWNV-IAGOWNOFSA-N
MW336.50 g/mol
LogP2.23
Rot. Bonds5

About 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 72929801) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID72929801
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H28N2O2S/c21-13-17-12-20(18(22)9-15-5-8-23-14-15)11-16(17)10-19-6-3-1-2-4-7-19/h5,8,14,16-17,21H,1-4,6-7,9-13H2/t16-,17-/m1/s1
InChIKeyKNBIYQXKELWWNV-IAGOWNOFSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 29181741
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 91792162
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580
(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
1-(3-piperazin-1-ylazetidin-1-yl)-2-thiophen-3-ylethanone
CID 66202821
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 72929801) is 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is KNBIYQXKELWWNV-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28N2O2S/c21-13-17-12-20(18(22)9-15-5-8-23-14-15)11-16(17)10-19-6-3-1-2-4-7-19/h5,8,14,16-17,21H,1-4,6-7,9-13H2/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 336.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 72929801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).