(2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide

C17H21N3O2S — CID 127266159

IUPAC(2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide
SMILESCOCc1cnc(NC(=O)[C@@H]2CCN(C)[C@@H]2c2ccccc2)s1
InChIInChI=1S/C17H21N3O2S/c1-20-9-8-14(15(20)12-6-4-3-5-7-12)16(21)19-17-18-10-13(23-17)11-22-2/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,18,19,21)/t14-,15-/m1/s1
InChIKeyBFJGTXAGQLBQLN-HUUCEWRRSA-N
MW331.44 g/mol
LogP2.92
Rot. Bonds5

About (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide

(2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide (PubChem CID 127266159) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide
PubChem CID127266159
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide
SMILESCOCc1cnc(NC(=O)[C@@H]2CCN(C)[C@@H]2c2ccccc2)s1
InChIInChI=1S/C17H21N3O2S/c1-20-9-8-14(15(20)12-6-4-3-5-7-12)16(21)19-17-18-10-13(23-17)11-22-2/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,18,19,21)/t14-,15-/m1/s1
InChIKeyBFJGTXAGQLBQLN-HUUCEWRRSA-N
XLogP2.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide (CID 127266159) is (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide is COCc1cnc(NC(=O)[C@@H]2CCN(C)[C@@H]2c2ccccc2)s1.
What is the InChIKey of (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide?
The InChIKey is BFJGTXAGQLBQLN-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-20-9-8-14(15(20)12-6-4-3-5-7-12)16(21)19-17-18-10-13(23-17)11-22-2/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,18,19,21)/t14-,15-/m1/s1.
What are the key properties of (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide?
(2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 127266159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).