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

C17H29N3O2S — CID 153375266

IUPAC2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol
SMILESOCCc1csc(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C17H29N3O2S/c21-8-5-16-13-23-17(18-16)20-10-14(15(11-20)12-22)9-19-6-3-1-2-4-7-19/h13-15,21-22H,1-12H2/t14-,15-/m1/s1
InChIKeyGUZNBCOCWBPHIE-HUUCEWRRSA-N
MW339.51 g/mol
LogP1.60
Rot. Bonds6

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

2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol (PubChem CID 153375266) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol
PubChem CID153375266
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol
SMILESOCCc1csc(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C17H29N3O2S/c21-8-5-16-13-23-17(18-16)20-10-14(15(11-20)12-22)9-19-6-3-1-2-4-7-19/h13-15,21-22H,1-12H2/t14-,15-/m1/s1
InChIKeyGUZNBCOCWBPHIE-HUUCEWRRSA-N
XLogP1.60
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70763911
[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70734178
[1-(2-aminopyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 156607349
[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol
CID 86283342
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70748884
[(3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70779426
[(3R,4R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70782105
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70747047
[(3R,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70726029
[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70724361
[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133117010
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol?
The IUPAC name of 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol (CID 153375266) is 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol.
What is the SMILES notation for 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol?
The canonical SMILES for 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol is OCCc1csc(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)n1.
What is the InChIKey of 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol?
The InChIKey is GUZNBCOCWBPHIE-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H29N3O2S/c21-8-5-16-13-23-17(18-16)20-10-14(15(11-20)12-22)9-19-6-3-1-2-4-7-19/h13-15,21-22H,1-12H2/t14-,15-/m1/s1.
What are the key properties of 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol?
2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol has a molecular weight of 339.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanol is sourced from PubChem (CID 153375266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).