2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide

C26H35F3N4O3S2 — CID 87056366

IUPAC2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C26H35F3N4O3S2/c1-4-38(35,36)20-7-5-18(6-8-20)13-22(34)30-25-31-23-21(37-25)15-33(24(23)17(2)3)14-19-9-11-32(12-10-19)16-26(27,28)29/h5-8,17,19,24H,4,9-16H2,1-3H3,(H,30,31,34)/t24-/m0/s1
InChIKeyKQMYYYLEYSXREQ-DEOSSOPVSA-N
MW572.72 g/mol
LogP4.90
Rot. Bonds9

About 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide (PubChem CID 87056366) has the molecular formula C26H35F3N4O3S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
PubChem CID87056366
Molecular FormulaC26H35F3N4O3S2
Molecular Weight572.72 g/mol
Exact Mass572.21
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C26H35F3N4O3S2/c1-4-38(35,36)20-7-5-18(6-8-20)13-22(34)30-25-31-23-21(37-25)15-33(24(23)17(2)3)14-19-9-11-32(12-10-19)16-26(27,28)29/h5-8,17,19,24H,4,9-16H2,1-3H3,(H,30,31,34)/t24-/m0/s1
InChIKeyKQMYYYLEYSXREQ-DEOSSOPVSA-N
XLogP4.90
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.72
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide (CID 87056366) is 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?
The InChIKey is KQMYYYLEYSXREQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35F3N4O3S2/c1-4-38(35,36)20-7-5-18(6-8-20)13-22(34)30-25-31-23-21(37-25)15-33(24(23)17(2)3)14-19-9-11-32(12-10-19)16-26(27,28)29/h5-8,17,19,24H,4,9-16H2,1-3H3,(H,30,31,34)/t24-/m0/s1.
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide has a molecular weight of 572.72 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide is sourced from PubChem (CID 87056366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).