[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C17H29N3O3S — CID 72914753

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2csc(C(C)C)n2)C[C@@H]1CO
InChIInChI=1S/C17H29N3O3S/c1-12(2)16-18-15(11-24-16)17(22)20-8-13(14(9-20)10-21)7-19(3)5-6-23-4/h11-14,21H,5-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyMQOXDQSDKOXCBY-ZIAGYGMSSA-N
MW355.50 g/mol
LogP1.53
Rot. Bonds8

About [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 72914753) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID72914753
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2csc(C(C)C)n2)C[C@@H]1CO
InChIInChI=1S/C17H29N3O3S/c1-12(2)16-18-15(11-24-16)17(22)20-8-13(14(9-20)10-21)7-19(3)5-6-23-4/h11-14,21H,5-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyMQOXDQSDKOXCBY-ZIAGYGMSSA-N
XLogP1.53
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

{(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}methanol
CID 72894631
(3S*,4R*)-4-(hydroxymethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinol
CID 56916632
4-[(2-Propyl-1,3-thiazol-4-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
CID 70754043
(3-Ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 71871966
(3R*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3,4-dimethyl-3-pyrrolidinol
CID 72886932
[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 164632449
3-Fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258991
(3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950714
(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950781
rac-(3R,4R)-4-fluoro-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-3-ol
CID 131889571
3-[(Dimethylamino)methyl]-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinol
CID 56894144
2-(4-hydroxy-1-methylpyrrolidin-2-yl)-N-[2-(methylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 137473016

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 72914753) is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is COCCN(C)C[C@@H]1CN(C(=O)c2csc(C(C)C)n2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is MQOXDQSDKOXCBY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-12(2)16-18-15(11-24-16)17(22)20-8-13(14(9-20)10-21)7-19(3)5-6-23-4/h11-14,21H,5-10H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 355.50 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 72914753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).