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

C18H29N3O2S — CID 70741487

IUPAC1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C18H29N3O2S/c1-14-19-17(13-24-14)8-18(23)21-10-15(16(11-21)12-22)9-20-6-4-2-3-5-7-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m1/s1
InChIKeyJEABOUSIQPEDLA-HZPDHXFCSA-N
MW351.52 g/mol
LogP1.94
Rot. Bonds5

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

1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 70741487) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID70741487
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C18H29N3O2S/c1-14-19-17(13-24-14)8-18(23)21-10-15(16(11-21)12-22)9-20-6-4-2-3-5-7-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m1/s1
InChIKeyJEABOUSIQPEDLA-HZPDHXFCSA-N
XLogP1.94
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 70741487) is 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)cs1.
What is the InChIKey of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is JEABOUSIQPEDLA-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-14-19-17(13-24-14)8-18(23)21-10-15(16(11-21)12-22)9-20-6-4-2-3-5-7-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 351.52 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 70741487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).