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

C19H30N2O2S — CID 70740818

IUPAC1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C19H30N2O2S/c1-15(23)19-8-16(14-24-19)9-21-11-17(18(12-21)13-22)10-20-6-4-2-3-5-7-20/h8,14,17-18,22H,2-7,9-13H2,1H3/t17-,18-/m1/s1
InChIKeyZOHHEDSLCCRXTK-QZTJIDSGSA-N
MW350.53 g/mol
LogP2.87
Rot. Bonds6

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

1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 70740818) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID70740818
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C19H30N2O2S/c1-15(23)19-8-16(14-24-19)9-21-11-17(18(12-21)13-22)10-20-6-4-2-3-5-7-20/h8,14,17-18,22H,2-7,9-13H2,1H3/t17-,18-/m1/s1
InChIKeyZOHHEDSLCCRXTK-QZTJIDSGSA-N
XLogP2.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 70740818) is 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)cs1.
What is the InChIKey of 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is ZOHHEDSLCCRXTK-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-15(23)19-8-16(14-24-19)9-21-11-17(18(12-21)13-22)10-20-6-4-2-3-5-7-20/h8,14,17-18,22H,2-7,9-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 350.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70740818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).