(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide

C21H26F2N2O3S2 — CID 67433975

IUPAC(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide
SMILESCN1C=C(NC(=O)[C@H](CC2CC(F)C(F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)SC1
InChIInChI=1S/C21H26F2N2O3S2/c1-25-11-20(29-12-25)24-21(26)17(8-13-9-18(22)19(23)10-13)14-2-4-15(5-3-14)30(27,28)16-6-7-16/h2-5,11,13,16-19H,6-10,12H2,1H3,(H,24,26)/t13?,17-,18?,19?/m1/s1
InChIKeySSUGECAMWYWABM-FTJCNIKVSA-N
MW456.58 g/mol
LogP3.73
Rot. Bonds7

About (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide

(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide (PubChem CID 67433975) has the molecular formula C21H26F2N2O3S2 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide
PubChem CID67433975
Molecular FormulaC21H26F2N2O3S2
Molecular Weight456.58 g/mol
Exact Mass456.14
IUPAC Name(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide
SMILESCN1C=C(NC(=O)[C@H](CC2CC(F)C(F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)SC1
InChIInChI=1S/C21H26F2N2O3S2/c1-25-11-20(29-12-25)24-21(26)17(8-13-9-18(22)19(23)10-13)14-2-4-15(5-3-14)30(27,28)16-6-7-16/h2-5,11,13,16-19H,6-10,12H2,1H3,(H,24,26)/t13?,17-,18?,19?/m1/s1
InChIKeySSUGECAMWYWABM-FTJCNIKVSA-N
XLogP3.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide?
The IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide (CID 67433975) is (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide?
The canonical SMILES for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide is CN1C=C(NC(=O)[C@H](CC2CC(F)C(F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)SC1.
What is the InChIKey of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide?
The InChIKey is SSUGECAMWYWABM-FTJCNIKVSA-N. The full InChI is InChI=1S/C21H26F2N2O3S2/c1-25-11-20(29-12-25)24-21(26)17(8-13-9-18(22)19(23)10-13)14-2-4-15(5-3-14)30(27,28)16-6-7-16/h2-5,11,13,16-19H,6-10,12H2,1H3,(H,24,26)/t13?,17-,18?,19?/m1/s1.
What are the key properties of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide?
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide has a molecular weight of 456.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide is sourced from PubChem (CID 67433975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).