[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

C22H17F3N2O3S2 — CID 51444272

IUPAC[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C22H17F3N2O3S2/c23-22(24,25)21(29)17(19(28)16-10-5-11-32-16)18(26-20(31)27-21)13-6-4-9-15(12-13)30-14-7-2-1-3-8-14/h1-12,17-18,29H,(H2,26,27,31)/t17-,18+,21-/m0/s1
InChIKeyIXWCHYZBZNMLHS-UEXGIBASSA-N
MW478.52 g/mol
LogP4.81
Rot. Bonds5

About [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 51444272) has the molecular formula C22H17F3N2O3S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
PubChem CID51444272
Molecular FormulaC22H17F3N2O3S2
Molecular Weight478.52 g/mol
Exact Mass478.06
IUPAC Name[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C22H17F3N2O3S2/c23-22(24,25)21(29)17(19(28)16-10-5-11-32-16)18(26-20(31)27-21)13-6-4-9-15(12-13)30-14-7-2-1-3-8-14/h1-12,17-18,29H,(H2,26,27,31)/t17-,18+,21-/m0/s1
InChIKeyIXWCHYZBZNMLHS-UEXGIBASSA-N
XLogP4.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 9499514
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 4531288
[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 7221265
[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537995
[(4S,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 99805939
[(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 98422329
[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 27044167
[(4S,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579817
[(4S,5R,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579821
[(4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1491336
[(4S,5S,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579813
[(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 42524215

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 51444272) is [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The InChIKey is IXWCHYZBZNMLHS-UEXGIBASSA-N. The full InChI is InChI=1S/C22H17F3N2O3S2/c23-22(24,25)21(29)17(19(28)16-10-5-11-32-16)18(26-20(31)27-21)13-6-4-9-15(12-13)30-14-7-2-1-3-8-14/h1-12,17-18,29H,(H2,26,27,31)/t17-,18+,21-/m0/s1.
What are the key properties of [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 478.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 51444272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).