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

C17H21N3OS — CID 138055711

IUPAC(3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide
SMILESCCc1ncc(CN2C[C@H](C(N)=O)[C@@H](c3ccccc3)C2)s1
InChIInChI=1S/C17H21N3OS/c1-2-16-19-8-13(22-16)9-20-10-14(15(11-20)17(18)21)12-6-4-3-5-7-12/h3-8,14-15H,2,9-11H2,1H3,(H2,18,21)/t14-,15+/m1/s1
InChIKeyGPQWVACAIKACFU-CABCVRRESA-N
MW315.44 g/mol
LogP2.41
Rot. Bonds5

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

(3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide (PubChem CID 138055711) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide
PubChem CID138055711
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide
SMILESCCc1ncc(CN2C[C@H](C(N)=O)[C@@H](c3ccccc3)C2)s1
InChIInChI=1S/C17H21N3OS/c1-2-16-19-8-13(22-16)9-20-10-14(15(11-20)17(18)21)12-6-4-3-5-7-12/h3-8,14-15H,2,9-11H2,1H3,(H2,18,21)/t14-,15+/m1/s1
InChIKeyGPQWVACAIKACFU-CABCVRRESA-N
XLogP2.41
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide (CID 138055711) is (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide is CCc1ncc(CN2C[C@H](C(N)=O)[C@@H](c3ccccc3)C2)s1.
What is the InChIKey of (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is GPQWVACAIKACFU-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N3OS/c1-2-16-19-8-13(22-16)9-20-10-14(15(11-20)17(18)21)12-6-4-3-5-7-12/h3-8,14-15H,2,9-11H2,1H3,(H2,18,21)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 138055711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).