5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione

C26H29F3N4O5S2 — CID 87058708

IUPAC5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESC[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2C(=O)NC(=O)C23CCC3)cc1)C(F)(F)F
InChIInChI=1S/C26H29F3N4O5S2/c1-24(36,26(27,28)29)17-7-9-18(10-8-17)32-14-13-31(40(37,38)21-6-3-2-5-20(21)39)15-19(32)16-33-23(35)30-22(34)25(33)11-4-12-25/h2-3,6-10,19,36H,4-5,11-16H2,1H3,(H,30,34,35)/t19-,24-/m1/s1
InChIKeyHKDMFMHSWCLQOR-NTKDMRAZSA-N
MW598.67 g/mol
LogP2.96
Rot. Bonds6

About 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione

5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 87058708) has the molecular formula C26H29F3N4O5S2 and a molecular weight of 598.67 g/mol. Its IUPAC name is 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID87058708
Molecular FormulaC26H29F3N4O5S2
Molecular Weight598.67 g/mol
Exact Mass598.15
IUPAC Name5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESC[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2C(=O)NC(=O)C23CCC3)cc1)C(F)(F)F
InChIInChI=1S/C26H29F3N4O5S2/c1-24(36,26(27,28)29)17-7-9-18(10-8-17)32-14-13-31(40(37,38)21-6-3-2-5-20(21)39)15-19(32)16-33-23(35)30-22(34)25(33)11-4-12-25/h2-3,6-10,19,36H,4-5,11-16H2,1H3,(H,30,34,35)/t19-,24-/m1/s1
InChIKeyHKDMFMHSWCLQOR-NTKDMRAZSA-N
XLogP2.96
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione (CID 87058708) is 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione is C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2C(=O)NC(=O)C23CCC3)cc1)C(F)(F)F.
What is the InChIKey of 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is HKDMFMHSWCLQOR-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H29F3N4O5S2/c1-24(36,26(27,28)29)17-7-9-18(10-8-17)32-14-13-31(40(37,38)21-6-3-2-5-20(21)39)15-19(32)16-33-23(35)30-22(34)25(33)11-4-12-25/h2-3,6-10,19,36H,4-5,11-16H2,1H3,(H,30,34,35)/t19-,24-/m1/s1.
What are the key properties of 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 598.67 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 87058708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).