1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea

C22H27FN6O2S — CID 10253636

IUPAC1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NC[C@H]1CN(c2ccc(C3CCN(Cc4cnccn4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H27FN6O2S/c1-24-21(32)27-12-18-14-29(22(30)31-18)17-2-3-19(20(23)10-17)15-4-8-28(9-5-15)13-16-11-25-6-7-26-16/h2-3,6-7,10-11,15,18H,4-5,8-9,12-14H2,1H3,(H2,24,27,32)/t18-/m0/s1
InChIKeyOAHYEGUAURWUMV-SFHVURJKSA-N
MW458.56 g/mol
LogP2.41
Rot. Bonds6

About 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea

1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea (PubChem CID 10253636) has the molecular formula C22H27FN6O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
PubChem CID10253636
Molecular FormulaC22H27FN6O2S
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NC[C@H]1CN(c2ccc(C3CCN(Cc4cnccn4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H27FN6O2S/c1-24-21(32)27-12-18-14-29(22(30)31-18)17-2-3-19(20(23)10-17)15-4-8-28(9-5-15)13-16-11-25-6-7-26-16/h2-3,6-7,10-11,15,18H,4-5,8-9,12-14H2,1H3,(H2,24,27,32)/t18-/m0/s1
InChIKeyOAHYEGUAURWUMV-SFHVURJKSA-N
XLogP2.41
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea
CID 85136315
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
N-[[(5S)-3-[3-fluoro-4-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10412121
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59994637
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574
N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide
CID 91337970
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 74434928
1-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21026239
N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 20671340

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The IUPAC name of 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea (CID 10253636) is 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea.
What is the SMILES notation for 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The canonical SMILES for 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea is CNC(=S)NC[C@H]1CN(c2ccc(C3CCN(Cc4cnccn4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The InChIKey is OAHYEGUAURWUMV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27FN6O2S/c1-24-21(32)27-12-18-14-29(22(30)31-18)17-2-3-19(20(23)10-17)15-4-8-28(9-5-15)13-16-11-25-6-7-26-16/h2-3,6-7,10-11,15,18H,4-5,8-9,12-14H2,1H3,(H2,24,27,32)/t18-/m0/s1.
What are the key properties of 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea has a molecular weight of 458.56 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-[3-fluoro-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea is sourced from PubChem (CID 10253636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).