(4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole

C27H28N2O — CID 164890561

IUPAC(4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole
SMILESc1ccc(C(c2ccccc2)c2cccc(C3=N[C@@H](C4CCCCC4)CO3)n2)cc1
InChIInChI=1S/C27H28N2O/c1-4-11-20(12-5-1)25-19-30-27(29-25)24-18-10-17-23(28-24)26(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h2-3,6-10,13-18,20,25-26H,1,4-5,11-12,19H2/t25-/m1/s1
InChIKeyTVHFQDPOEWAYCX-RUZDIDTESA-N
MW396.53 g/mol
LogP5.99
Rot. Bonds5

About (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole

(4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole (PubChem CID 164890561) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole
PubChem CID164890561
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name(4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole
SMILESc1ccc(C(c2ccccc2)c2cccc(C3=N[C@@H](C4CCCCC4)CO3)n2)cc1
InChIInChI=1S/C27H28N2O/c1-4-11-20(12-5-1)25-19-30-27(29-25)24-18-10-17-23(28-24)26(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h2-3,6-10,13-18,20,25-26H,1,4-5,11-12,19H2/t25-/m1/s1
InChIKeyTVHFQDPOEWAYCX-RUZDIDTESA-N
XLogP5.99
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-cyclohexyl-2-[6-(dicyclohexylmethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 164890574
(4S)-4-cyclohexyl-2-[6-(dicyclohexylmethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 164890573
(4R)-4-cyclohexyl-2-[6-[(4R)-4-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 154728097
2-[6-(dicyclopentylmethyl)-2-pyridinyl]-4-methyl-4,5-dihydro-1,3-oxazole
CID 170920594
(4R)-2-[6-(dicyclohexylmethyl)-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 164890554
(4S)-2-[6-(dicyclopentylmethyl)-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 164890547
bis[2-[(4R)-4-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane
CID 155891829
(4R)-4-cyclohexyl-2-[2-[(4R)-4-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 102070353
6-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine-2-carbonitrile
CID 100993952
(4S)-4-phenyl-2-[6-[(4S)-4-phenyl-5,6-dihydro-4H-1,3-oxazin-2-yl]-2-pyridinyl]-5,6-dihydro-4H-1,3-oxazine
CID 102182088
neodymium(3+);(4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole;trichloride
CID 173243081
(4S)-4-ethyl-2-[6-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 66556676

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole (CID 164890561) is (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole is c1ccc(C(c2ccccc2)c2cccc(C3=N[C@@H](C4CCCCC4)CO3)n2)cc1.
What is the InChIKey of (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole?
The InChIKey is TVHFQDPOEWAYCX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O/c1-4-11-20(12-5-1)25-19-30-27(29-25)24-18-10-17-23(28-24)26(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h2-3,6-10,13-18,20,25-26H,1,4-5,11-12,19H2/t25-/m1/s1.
What are the key properties of (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole?
(4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole has a molecular weight of 396.53 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(6-benzhydryl-2-pyridinyl)-4-cyclohexyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 164890561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).