[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone

C17H14F3N3O2S — CID 1185452

IUPAC[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2cccnc2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)16(25)12(14(24)10-5-2-1-3-6-10)13(22-15(26)23-16)11-7-4-8-21-9-11/h1-9,12-13,25H,(H2,22,23,26)/t12-,13+,16-/m0/s1
InChIKeyLKOSKKKYWCAGOJ-ZENOOKHLSA-N
MW381.38 g/mol
LogP2.35
Rot. Bonds3

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

[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone (PubChem CID 1185452) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
PubChem CID1185452
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2cccnc2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)16(25)12(14(24)10-5-2-1-3-6-10)13(22-15(26)23-16)11-7-4-8-21-9-11/h1-9,12-13,25H,(H2,22,23,26)/t12-,13+,16-/m0/s1
InChIKeyLKOSKKKYWCAGOJ-ZENOOKHLSA-N
XLogP2.35
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579817
[(4S,5S,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579813
[(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
[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7196774
[(4S,5R,6S)-6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 6551688
[(4R,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 98422024
[(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1424994
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
CID 3570721
(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 26857131
[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537995

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The IUPAC name of [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone (CID 1185452) is [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone.
What is the SMILES notation for [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The canonical SMILES for [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@@H](c2cccnc2)NC(=S)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The InChIKey is LKOSKKKYWCAGOJ-ZENOOKHLSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-17(19,20)16(25)12(14(24)10-5-2-1-3-6-10)13(22-15(26)23-16)11-7-4-8-21-9-11/h1-9,12-13,25H,(H2,22,23,26)/t12-,13+,16-/m0/s1.
What are the key properties of [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone has a molecular weight of 381.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone is sourced from PubChem (CID 1185452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).