4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C23H27F6N5O4S2 — CID 87058292

IUPAC4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESNC1=CCC(=S)C(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CC3CCOCC3)C2)=C1
InChIInChI=1S/C23H27F6N5O4S2/c24-22(25,26)21(35,23(27,28)29)15-11-31-20(32-12-15)34-6-5-33(13-17(34)9-14-3-7-38-8-4-14)40(36,37)19-10-16(30)1-2-18(19)39/h1,10-12,14,17,35H,2-9,13,30H2/t17-/m0/s1
InChIKeyFLQHNAJKOXHXSL-KRWDZBQOSA-N
MW615.62 g/mol
LogP2.93
Rot. Bonds6

About 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058292) has the molecular formula C23H27F6N5O4S2 and a molecular weight of 615.62 g/mol. Its IUPAC name is 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058292
Molecular FormulaC23H27F6N5O4S2
Molecular Weight615.62 g/mol
Exact Mass615.14
IUPAC Name4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESNC1=CCC(=S)C(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CC3CCOCC3)C2)=C1
InChIInChI=1S/C23H27F6N5O4S2/c24-22(25,26)21(35,23(27,28)29)15-11-31-20(32-12-15)34-6-5-33(13-17(34)9-14-3-7-38-8-4-14)40(36,37)19-10-16(30)1-2-18(19)39/h1,10-12,14,17,35H,2-9,13,30H2/t17-/m0/s1
InChIKeyFLQHNAJKOXHXSL-KRWDZBQOSA-N
XLogP2.93
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.62
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058292) is 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is NC1=CCC(=S)C(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CC3CCOCC3)C2)=C1.
What is the InChIKey of 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is FLQHNAJKOXHXSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27F6N5O4S2/c24-22(25,26)21(35,23(27,28)29)15-11-31-20(32-12-15)34-6-5-33(13-17(34)9-14-3-7-38-8-4-14)40(36,37)19-10-16(30)1-2-18(19)39/h1,10-12,14,17,35H,2-9,13,30H2/t17-/m0/s1.
What are the key properties of 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 615.62 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(oxan-4-ylmethyl)piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).