2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol

C20H29N3O2S — CID 70773940

IUPAC2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCc1ccccc1-c1ncc(CN2C[C@@H](CN(C)CCO)[C@@H](CO)C2)s1
InChIInChI=1S/C20H29N3O2S/c1-15-5-3-4-6-19(15)20-21-9-18(26-20)13-23-11-16(17(12-23)14-25)10-22(2)7-8-24/h3-6,9,16-17,24-25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyKWBUKUWRXGJSAH-IAGOWNOFSA-N
MW375.54 g/mol
LogP2.08
Rot. Bonds8

About 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol

2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol (PubChem CID 70773940) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol
PubChem CID70773940
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCc1ccccc1-c1ncc(CN2C[C@@H](CN(C)CCO)[C@@H](CO)C2)s1
InChIInChI=1S/C20H29N3O2S/c1-15-5-3-4-6-19(15)20-21-9-18(26-20)13-23-11-16(17(12-23)14-25)10-22(2)7-8-24/h3-6,9,16-17,24-25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyKWBUKUWRXGJSAH-IAGOWNOFSA-N
XLogP2.08
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol (CID 70773940) is 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol is Cc1ccccc1-c1ncc(CN2C[C@@H](CN(C)CCO)[C@@H](CO)C2)s1.
What is the InChIKey of 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol?
The InChIKey is KWBUKUWRXGJSAH-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-15-5-3-4-6-19(15)20-21-9-18(26-20)13-23-11-16(17(12-23)14-25)10-22(2)7-8-24/h3-6,9,16-17,24-25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol?
2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol has a molecular weight of 375.54 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70773940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).