(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide

C24H25FN2O4S2 — CID 59570921

IUPAC(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
SMILESO=C1CC[C@H](/C=C(/C(=O)Nc2nc(CF)cs2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1
InChIInChI=1S/C24H25FN2O4S2/c25-12-17-13-32-24(26-17)27-23(29)21(10-14-1-5-18(28)9-14)16-4-8-22(20(11-16)15-2-3-15)33(30,31)19-6-7-19/h4,8,10-11,13-15,19H,1-3,5-7,9,12H2,(H,26,27,29)/b21-10+/t14-/m0/s1
InChIKeyRDLUPQGGIBRIQW-MNUWJXFPSA-N
MW488.61 g/mol
LogP4.82
Rot. Bonds8

About (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide

(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide (PubChem CID 59570921) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
PubChem CID59570921
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC Name(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
SMILESO=C1CC[C@H](/C=C(/C(=O)Nc2nc(CF)cs2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1
InChIInChI=1S/C24H25FN2O4S2/c25-12-17-13-32-24(26-17)27-23(29)21(10-14-1-5-18(28)9-14)16-4-8-22(20(11-16)15-2-3-15)33(30,31)19-6-7-19/h4,8,10-11,13-15,19H,1-3,5-7,9,12H2,(H,26,27,29)/b21-10+/t14-/m0/s1
InChIKeyRDLUPQGGIBRIQW-MNUWJXFPSA-N
XLogP4.82
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 59570896
2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
CID 91526688
(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
CID 59570930
6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride
CID 68671111
(E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one
CID 159808571
(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87189164
tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate
CID 68670891
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
CID 59570882
3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 76674886
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(1H-pyrazol-5-yl)propanamide
CID 59571004
(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one
CID 157320368
(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide
CID 87325581

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?
The IUPAC name of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide (CID 59570921) is (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide.
What is the SMILES notation for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?
The canonical SMILES for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide is O=C1CC[C@H](/C=C(/C(=O)Nc2nc(CF)cs2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1.
What is the InChIKey of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?
The InChIKey is RDLUPQGGIBRIQW-MNUWJXFPSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c25-12-17-13-32-24(26-17)27-23(29)21(10-14-1-5-18(28)9-14)16-4-8-22(20(11-16)15-2-3-15)33(30,31)19-6-7-19/h4,8,10-11,13-15,19H,1-3,5-7,9,12H2,(H,26,27,29)/b21-10+/t14-/m0/s1.
What are the key properties of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?
(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide has a molecular weight of 488.61 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide is sourced from PubChem (CID 59570921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).