[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone

C19H30N2O2S — CID 72928615

IUPAC[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone
SMILESCCc1ccc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)s1
InChIInChI=1S/C19H30N2O2S/c1-2-17-7-8-18(24-17)19(23)21-12-15(16(13-21)14-22)11-20-9-5-3-4-6-10-20/h7-8,15-16,22H,2-6,9-14H2,1H3/t15-,16-/m1/s1
InChIKeyYANBDHBEZCABLA-HZPDHXFCSA-N
MW350.53 g/mol
LogP2.87
Rot. Bonds5

About [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone (PubChem CID 72928615) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone
PubChem CID72928615
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone
SMILESCCc1ccc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)s1
InChIInChI=1S/C19H30N2O2S/c1-2-17-7-8-18(24-17)19(23)21-12-15(16(13-21)14-22)11-20-9-5-3-4-6-10-20/h7-8,15-16,22H,2-6,9-14H2,1H3/t15-,16-/m1/s1
InChIKeyYANBDHBEZCABLA-HZPDHXFCSA-N
XLogP2.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 ≤ 104

Analyze [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone 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 [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone (CID 72928615) is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone is CCc1ccc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)s1.
What is the InChIKey of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone?
The InChIKey is YANBDHBEZCABLA-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-2-17-7-8-18(24-17)19(23)21-12-15(16(13-21)14-22)11-20-9-5-3-4-6-10-20/h7-8,15-16,22H,2-6,9-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone?
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone has a molecular weight of 350.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 72928615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).