(2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide

C17H21N3O2S — CID 110876508

IUPAC(2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1Cc1scnc1C
InChIInChI=1S/C17H21N3O2S/c1-12-16(23-11-19-12)10-20-9-14(8-15(20)17(21)18-2)22-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
InChIKeyKBHKGLGBVBIMAB-LSDHHAIUSA-N
MW331.44 g/mol
LogP2.22
Rot. Bonds5

About (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide

(2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110876508) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110876508
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1Cc1scnc1C
InChIInChI=1S/C17H21N3O2S/c1-12-16(23-11-19-12)10-20-9-14(8-15(20)17(21)18-2)22-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
InChIKeyKBHKGLGBVBIMAB-LSDHHAIUSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide (CID 110876508) is (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide is CNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1Cc1scnc1C.
What is the InChIKey of (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is KBHKGLGBVBIMAB-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-16(23-11-19-12)10-20-9-14(8-15(20)17(21)18-2)22-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10H2,1-2H3,(H,18,21)/t14-,15+/m0/s1.
What are the key properties of (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide?
(2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110876508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).