[(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone

C21H22F3N5O2S — CID 162617739

IUPAC[(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCC1N=C(N2CCN(C(=O)c3ccccc3-c3nccs3)C[C@H](C)O2)C=C(C(F)(F)F)N1
InChIInChI=1S/C21H22F3N5O2S/c1-13-12-28(20(30)16-6-4-3-5-15(16)19-25-7-10-32-19)8-9-29(31-13)18-11-17(21(22,23)24)26-14(2)27-18/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t13-,14?/m0/s1
InChIKeyIWZZVVUIVZKGMQ-LSLKUGRBSA-N
MW465.50 g/mol
LogP3.68
Rot. Bonds2

About [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone

[(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 162617739) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
PubChem CID162617739
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name[(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCC1N=C(N2CCN(C(=O)c3ccccc3-c3nccs3)C[C@H](C)O2)C=C(C(F)(F)F)N1
InChIInChI=1S/C21H22F3N5O2S/c1-13-12-28(20(30)16-6-4-3-5-15(16)19-25-7-10-32-19)8-9-29(31-13)18-11-17(21(22,23)24)26-14(2)27-18/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t13-,14?/m0/s1
InChIKeyIWZZVVUIVZKGMQ-LSLKUGRBSA-N
XLogP3.68
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone (CID 162617739) is [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone is CC1N=C(N2CCN(C(=O)c3ccccc3-c3nccs3)C[C@H](C)O2)C=C(C(F)(F)F)N1.
What is the InChIKey of [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is IWZZVVUIVZKGMQ-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-13-12-28(20(30)16-6-4-3-5-15(16)19-25-7-10-32-19)8-9-29(31-13)18-11-17(21(22,23)24)26-14(2)27-18/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t13-,14?/m0/s1.
What are the key properties of [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
[(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 465.50 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 162617739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).