(2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C25H34F3N3O5S3 — CID 70655132

IUPAC(2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCS(O)(O)C[C@@H]2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H34F3N3O5S3/c1-24(32,25(26,27)28)19-6-8-20(9-7-19)31-11-10-30(39(35,36)23-3-2-13-37-23)16-21(31)15-29-12-14-38(33,34)17-22(29)18-4-5-18/h2-3,6-9,13,18,21-22,32-34H,4-5,10-12,14-17H2,1H3/t21-,22+,24-/m0/s1
InChIKeyLURQTJJAMZTNPF-ZDXQCDESSA-N
MW609.76 g/mol
LogP4.24
Rot. Bonds7

About (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 70655132) has the molecular formula C25H34F3N3O5S3 and a molecular weight of 609.76 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID70655132
Molecular FormulaC25H34F3N3O5S3
Molecular Weight609.76 g/mol
Exact Mass609.16
IUPAC Name(2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCS(O)(O)C[C@@H]2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H34F3N3O5S3/c1-24(32,25(26,27)28)19-6-8-20(9-7-19)31-11-10-30(39(35,36)23-3-2-13-37-23)16-21(31)15-29-12-14-38(33,34)17-22(29)18-4-5-18/h2-3,6-9,13,18,21-22,32-34H,4-5,10-12,14-17H2,1H3/t21-,22+,24-/m0/s1
InChIKeyLURQTJJAMZTNPF-ZDXQCDESSA-N
XLogP4.24
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.76
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582451
(2R)-2-[4-[(2S)-2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66583400
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
CID 66582674
(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582744
2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582390
(3S)-3-methyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66583431
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)
CID 160744655
(5S)-9-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 66582931
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582939
1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 70655132) is (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCS(O)(O)C[C@@H]2C2CC2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LURQTJJAMZTNPF-ZDXQCDESSA-N. The full InChI is InChI=1S/C25H34F3N3O5S3/c1-24(32,25(26,27)28)19-6-8-20(9-7-19)31-11-10-30(39(35,36)23-3-2-13-37-23)16-21(31)15-29-12-14-38(33,34)17-22(29)18-4-5-18/h2-3,6-9,13,18,21-22,32-34H,4-5,10-12,14-17H2,1H3/t21-,22+,24-/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 609.76 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 70655132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).