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

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

2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide (PubChem CID 91526688) has the molecular formula C25H28N2O6S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name	2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
PubChem CID	91526688
Molecular Formula	C25H28N2O6S2
Molecular Weight	516.64 g/mol
Exact Mass	516.14
IUPAC Name	2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
SMILES	O=C1CC[C@H](C=C(C(=O)Nc2nc([C@H](O)CO)cs2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1
InChI	InChI=1S/C25H28N2O6S2/c28-12-22(30)21-13-34-25(26-21)27-24(31)20(10-14-1-5-17(29)9-14)16-4-8-23(19(11-16)15-2-3-15)35(32,33)18-6-7-18/h4,8,10-11,13-15,18,22,28,30H,1-3,5-7,9,12H2,(H,26,27,31)/t14-,22+/m0/s1
InChIKey	JSQYCQLQHABFKJ-RCDICMHDSA-N
XLogP	3.37
TPSA	133.66 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?

The IUPAC name of 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) is 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide.

What is the SMILES notation for 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?

The canonical SMILES for 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide is O=C1CC[C@H](C=C(C(=O)Nc2nc([C@H](O)CO)cs2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1.

What is the InChIKey of 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?

The InChIKey is JSQYCQLQHABFKJ-RCDICMHDSA-N. The full InChI is InChI=1S/C25H28N2O6S2/c28-12-22(30)21-13-34-25(26-21)27-24(31)20(10-14-1-5-17(29)9-14)16-4-8-23(19(11-16)15-2-3-15)35(32,33)18-6-7-18/h4,8,10-11,13-15,18,22,28,30H,1-3,5-7,9,12H2,(H,26,27,31)/t14-,22+/m0/s1.

What are the key properties of 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?

2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide has a molecular weight of 516.64 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide is sourced from PubChem (CID 91526688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).