[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

C22H27N5O2S — CID 142669217

IUPAC[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCc1ccccc1N1CCN(c2ccc(N3C[C@H](CNC(N)=S)OC3=O)cc2)CC1
InChIInChI=1S/C22H27N5O2S/c1-16-4-2-3-5-20(16)26-12-10-25(11-13-26)17-6-8-18(9-7-17)27-15-19(29-22(27)28)14-24-21(23)30/h2-9,19H,10-15H2,1H3,(H3,23,24,30)/t19-/m0/s1
InChIKeyPRDPNRSXGDUALX-IBGZPJMESA-N
MW425.56 g/mol
LogP2.48
Rot. Bonds5

About [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 142669217) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID142669217
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCc1ccccc1N1CCN(c2ccc(N3C[C@H](CNC(N)=S)OC3=O)cc2)CC1
InChIInChI=1S/C22H27N5O2S/c1-16-4-2-3-5-20(16)26-12-10-25(11-13-26)17-6-8-18(9-7-17)27-15-19(29-22(27)28)14-24-21(23)30/h2-9,19H,10-15H2,1H3,(H3,23,24,30)/t19-/m0/s1
InChIKeyPRDPNRSXGDUALX-IBGZPJMESA-N
XLogP2.48
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799629
[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
CID 85054920
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 141073578
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
CID 87951002
[2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
CID 86298317
N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 22624084
ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate
CID 139799588
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
CID 139799541
(5S)-5-(aminomethyl)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 142669210
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (CID 142669217) is [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is Cc1ccccc1N1CCN(c2ccc(N3C[C@H](CNC(N)=S)OC3=O)cc2)CC1.
What is the InChIKey of [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is PRDPNRSXGDUALX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-16-4-2-3-5-20(16)26-12-10-25(11-13-26)17-6-8-18(9-7-17)27-15-19(29-22(27)28)14-24-21(23)30/h2-9,19H,10-15H2,1H3,(H3,23,24,30)/t19-/m0/s1.
What are the key properties of [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 425.56 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 142669217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).