(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H27N3O3S — CID 70746019

IUPAC(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCc1nc(C)sc1C(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1
InChIInChI=1S/C16H27N3O3S/c1-4-14-15(23-11(2)17-14)16(22)19-8-12(13(9-19)10-21)7-18(3)5-6-20/h12-13,20-21H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyXDGCJXZYQPGVNI-CHWSQXEVSA-N
MW341.48 g/mol
LogP0.62
Rot. Bonds7

About (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70746019) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70746019
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCc1nc(C)sc1C(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1
InChIInChI=1S/C16H27N3O3S/c1-4-14-15(23-11(2)17-14)16(22)19-8-12(13(9-19)10-21)7-18(3)5-6-20/h12-13,20-21H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyXDGCJXZYQPGVNI-CHWSQXEVSA-N
XLogP0.62
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70746019) is (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCc1nc(C)sc1C(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1.
What is the InChIKey of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XDGCJXZYQPGVNI-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-4-14-15(23-11(2)17-14)16(22)19-8-12(13(9-19)10-21)7-18(3)5-6-20/h12-13,20-21H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 341.48 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70746019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).