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

C26H35F3N4O3S2 — CID 134170775

IUPAC2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(C[C@H]2CCC(C(F)(F)F)N(C)C2)C3C(C)C)cc1
InChIInChI=1S/C26H35F3N4O3S2/c1-5-38(35,36)19-9-6-17(7-10-19)12-22(34)30-25-31-23-20(37-25)15-33(24(23)16(2)3)14-18-8-11-21(26(27,28)29)32(4)13-18/h6-7,9-10,16,18,21,24H,5,8,11-15H2,1-4H3,(H,30,31,34)/t18-,21?,24?/m0/s1
InChIKeySRLFZYFVRLPVKS-SJDLUZLQSA-N
MW572.72 g/mol
LogP4.90
Rot. Bonds8

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

2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide (PubChem CID 134170775) has the molecular formula C26H35F3N4O3S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
PubChem CID134170775
Molecular FormulaC26H35F3N4O3S2
Molecular Weight572.72 g/mol
Exact Mass572.21
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(C[C@H]2CCC(C(F)(F)F)N(C)C2)C3C(C)C)cc1
InChIInChI=1S/C26H35F3N4O3S2/c1-5-38(35,36)19-9-6-17(7-10-19)12-22(34)30-25-31-23-20(37-25)15-33(24(23)16(2)3)14-18-8-11-21(26(27,28)29)32(4)13-18/h6-7,9-10,16,18,21,24H,5,8,11-15H2,1-4H3,(H,30,31,34)/t18-,21?,24?/m0/s1
InChIKeySRLFZYFVRLPVKS-SJDLUZLQSA-N
XLogP4.90
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide (CID 134170775) is 2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(C[C@H]2CCC(C(F)(F)F)N(C)C2)C3C(C)C)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?
The InChIKey is SRLFZYFVRLPVKS-SJDLUZLQSA-N. The full InChI is InChI=1S/C26H35F3N4O3S2/c1-5-38(35,36)19-9-6-17(7-10-19)12-22(34)30-25-31-23-20(37-25)15-33(24(23)16(2)3)14-18-8-11-21(26(27,28)29)32(4)13-18/h6-7,9-10,16,18,21,24H,5,8,11-15H2,1-4H3,(H,30,31,34)/t18-,21?,24?/m0/s1.
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-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, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[5-[[(3S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide is sourced from PubChem (CID 134170775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).