1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone

C22H23F6N3O4S2 — CID 162552195

IUPAC1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone
SMILESC=S(=O)(C(C)=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2CCN(c3nc(C)c(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C22H23F6N3O4S2/c1-12-18(22(26,27)28)36-20(29-12)31-9-7-30(8-10-31)19(33)16-11-15(37(4,34)14(3)32)5-6-17(16)35-13(2)21(23,24)25/h5-6,11,13H,4,7-10H2,1-3H3/t13-,37?/m0/s1
InChIKeyKIPXNWCOEDJBPG-YQMDBWGLSA-N
MW571.57 g/mol
LogP4.38
Rot. Bonds5

About 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone

1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone (PubChem CID 162552195) has the molecular formula C22H23F6N3O4S2 and a molecular weight of 571.57 g/mol. Its IUPAC name is 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone.

Molecular Properties

Compound Name1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone
PubChem CID162552195
Molecular FormulaC22H23F6N3O4S2
Molecular Weight571.57 g/mol
Exact Mass571.10
IUPAC Name1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone
SMILESC=S(=O)(C(C)=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2CCN(c3nc(C)c(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C22H23F6N3O4S2/c1-12-18(22(26,27)28)36-20(29-12)31-9-7-30(8-10-31)19(33)16-11-15(37(4,34)14(3)32)5-6-17(16)35-13(2)21(23,24)25/h5-6,11,13H,4,7-10H2,1-3H3/t13-,37?/m0/s1
InChIKeyKIPXNWCOEDJBPG-YQMDBWGLSA-N
XLogP4.38
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone?
The IUPAC name of 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone (CID 162552195) is 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone.
What is the SMILES notation for 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone?
The canonical SMILES for 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone is C=S(=O)(C(C)=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2CCN(c3nc(C)c(C(F)(F)F)s3)CC2)c1.
What is the InChIKey of 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone?
The InChIKey is KIPXNWCOEDJBPG-YQMDBWGLSA-N. The full InChI is InChI=1S/C22H23F6N3O4S2/c1-12-18(22(26,27)28)36-20(29-12)31-9-7-30(8-10-31)19(33)16-11-15(37(4,34)14(3)32)5-6-17(16)35-13(2)21(23,24)25/h5-6,11,13H,4,7-10H2,1-3H3/t13-,37?/m0/s1.
What are the key properties of 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone?
1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone has a molecular weight of 571.57 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone is sourced from PubChem (CID 162552195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).