3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide

C24H31N3O5S2 — CID 76674848

IUPAC3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(C(=CC2CCCC2)C(=O)Nc2nc(C3COC(C)(C)O3)cs2)cc1
InChIInChI=1S/C24H31N3O5S2/c1-4-25-34(29,30)18-11-9-17(10-12-18)19(13-16-7-5-6-8-16)22(28)27-23-26-20(15-33-23)21-14-31-24(2,3)32-21/h9-13,15-16,21,25H,4-8,14H2,1-3H3,(H,26,27,28)
InChIKeyXTODSWBUPWEEFZ-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.48
Rot. Bonds8

About 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide

3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 76674848) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID76674848
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Name3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(C(=CC2CCCC2)C(=O)Nc2nc(C3COC(C)(C)O3)cs2)cc1
InChIInChI=1S/C24H31N3O5S2/c1-4-25-34(29,30)18-11-9-17(10-12-18)19(13-16-7-5-6-8-16)22(28)27-23-26-20(15-33-23)21-14-31-24(2,3)32-21/h9-13,15-16,21,25H,4-8,14H2,1-3H3,(H,26,27,28)
InChIKeyXTODSWBUPWEEFZ-UHFFFAOYSA-N
XLogP4.48
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87325203
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
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide
CID 67252439
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91341147
(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87189164
4-(ethylsulfamoyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 78828085
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 87417274
(E)-3-cyclopentyl-2-[6-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide
CID 118113853
3-cyclopentyl-N-(5-fluoro-1,3-thiazol-2-yl)-2-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 90794078
N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 70680664

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide (CID 76674848) is 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide is CCNS(=O)(=O)c1ccc(C(=CC2CCCC2)C(=O)Nc2nc(C3COC(C)(C)O3)cs2)cc1.
What is the InChIKey of 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is XTODSWBUPWEEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-4-25-34(29,30)18-11-9-17(10-12-18)19(13-16-7-5-6-8-16)22(28)27-23-26-20(15-33-23)21-14-31-24(2,3)32-21/h9-13,15-16,21,25H,4-8,14H2,1-3H3,(H,26,27,28).
What are the key properties of 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 505.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-[4-(ethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76674848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).