1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

C20H20N2OS2 — CID 95974733

IUPAC1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESC[C@@H]1[C@H](c2ccccc2)CCN1C(=O)Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C20H20N2OS2/c1-14-18(15-5-3-2-4-6-15)7-9-22(14)19(23)11-17-13-25-20(21-17)16-8-10-24-12-16/h2-6,8,10,12-14,18H,7,9,11H2,1H3/t14-,18-/m1/s1
InChIKeyAKVTVCROHKQUPM-RDTXWAMCSA-N
MW368.53 g/mol
LogP4.82
Rot. Bonds4

About 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 95974733) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID95974733
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESC[C@@H]1[C@H](c2ccccc2)CCN1C(=O)Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C20H20N2OS2/c1-14-18(15-5-3-2-4-6-15)7-9-22(14)19(23)11-17-13-25-20(21-17)16-8-10-24-12-16/h2-6,8,10,12-14,18H,7,9,11H2,1H3/t14-,18-/m1/s1
InChIKeyAKVTVCROHKQUPM-RDTXWAMCSA-N
XLogP4.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (CID 95974733) is 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)Cc1csc(-c2ccsc2)n1.
What is the InChIKey of 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is AKVTVCROHKQUPM-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-14-18(15-5-3-2-4-6-15)7-9-22(14)19(23)11-17-13-25-20(21-17)16-8-10-24-12-16/h2-6,8,10,12-14,18H,7,9,11H2,1H3/t14-,18-/m1/s1.
What are the key properties of 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 368.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 95974733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).