(2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide

C18H23N3O2S — CID 94048522

IUPAC(2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCOc1ccc([C@@H]2CCCN2C(=O)NCc2nc(C)cs2)cc1
InChIInChI=1S/C18H23N3O2S/c1-3-23-15-8-6-14(7-9-15)16-5-4-10-21(16)18(22)19-11-17-20-13(2)12-24-17/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeySJVPCCZZAJHZFY-INIZCTEOSA-N
MW345.47 g/mol
LogP3.90
Rot. Bonds5

About (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide

(2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 94048522) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID94048522
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCOc1ccc([C@@H]2CCCN2C(=O)NCc2nc(C)cs2)cc1
InChIInChI=1S/C18H23N3O2S/c1-3-23-15-8-6-14(7-9-15)16-5-4-10-21(16)18(22)19-11-17-20-13(2)12-24-17/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeySJVPCCZZAJHZFY-INIZCTEOSA-N
XLogP3.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide (CID 94048522) is (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide is CCOc1ccc([C@@H]2CCCN2C(=O)NCc2nc(C)cs2)cc1.
What is the InChIKey of (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is SJVPCCZZAJHZFY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-23-15-8-6-14(7-9-15)16-5-4-10-21(16)18(22)19-11-17-20-13(2)12-24-17/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide?
(2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 94048522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).