2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide

C20H22F2N2O3S2 — CID 25013433

IUPAC2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H22F2N2O3S2/c21-17-10-12(11-18(17)22)9-16(19(25)24-20-23-7-8-28-20)13-1-3-14(4-2-13)29(26,27)15-5-6-15/h1-4,7-8,12,15-18H,5-6,9-11H2,(H,23,24,25)/t12?,16?,17-,18+
InChIKeyBBKCSACCROODID-UANGJCRASA-N
MW440.54 g/mol
LogP4.28
Rot. Bonds7

About 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide

2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25013433) has the molecular formula C20H22F2N2O3S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25013433
Molecular FormulaC20H22F2N2O3S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H22F2N2O3S2/c21-17-10-12(11-18(17)22)9-16(19(25)24-20-23-7-8-28-20)13-1-3-14(4-2-13)29(26,27)15-5-6-15/h1-4,7-8,12,15-18H,5-6,9-11H2,(H,23,24,25)/t12?,16?,17-,18+
InChIKeyBBKCSACCROODID-UANGJCRASA-N
XLogP4.28
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(5-cyclopropyl-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]propanamide
CID 67435584
2-(4-cyclopropylsulfonylphenyl)-2-nitroso-N-(1,3-thiazol-2-yl)acetamide
CID 90952340
2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide
CID 67435318
2-[4-(cyclopropylsulfamoyl)phenyl]-3-(oxan-4-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 21093988
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-methyl-2H-1,3-thiazol-5-yl)propanamide
CID 67433975
3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 141167514
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(3-morpholin-4-yl-2H-1,3-thiazol-5-yl)propanamide
CID 67435360
2-(4-butylsulfonylphenyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 22315127
3-cyclopentyl-2-[4-(1H-imidazol-2-ylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 22467915
3-cyclopentyl-2-pyridin-4-yl-N-(1,3-thiazol-2-yl)propanamide
CID 10171778
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
CID 59285460
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]propanamide
CID 67435046

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide (CID 25013433) is 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is BBKCSACCROODID-UANGJCRASA-N. The full InChI is InChI=1S/C20H22F2N2O3S2/c21-17-10-12(11-18(17)22)9-16(19(25)24-20-23-7-8-28-20)13-1-3-14(4-2-13)29(26,27)15-5-6-15/h1-4,7-8,12,15-18H,5-6,9-11H2,(H,23,24,25)/t12?,16?,17-,18+.
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide?
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 440.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25013433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).