5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione

C87H109ClFN21O13S — CID 158496361

IUPAC5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
SMILESCCn1c(=O)oc2c(N3CCNCC3)cccc21.C[C@@H]1CN(c2cccc3[nH]c(=O)oc23)C[C@H](C)N1.C[C@@H]1CN(c2cccc3c2oc(=O)n3C)C[C@H](C)N1.Cn1c(=O)oc2c(N3CCNCC3)cc(Cl)cc21.Cn1c(=O)oc2c(N3CCNCC3)cc(F)cc21.Cn1c(=O)oc2c(N3CCNCC3)cccc21.S=c1[nH]c2cccc(N3CCNCC3)c2o1
InChIInChI=1S/C14H19N3O2.2C13H17N3O2.C12H14ClN3O2.C12H14FN3O2.C12H15N3O2.C11H13N3OS/c1-9-7-17(8-10(2)15-9)12-6-4-5-11-13(12)19-14(18)16(11)3;1-8-6-16(7-9(2)14-8)11-5-3-4-10-12(11)18-13(17)15-10;1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;2*1-15-9-6-8(13)7-10(11(9)18-12(15)17)16-4-2-14-3-5-16;1-14-9-3-2-4-10(11(9)17-12(14)16)15-7-5-13-6-8-15;16-11-13-8-2-1-3-9(10(8)15-11)14-6-4-12-5-7-14/h4-6,9-10,15H,7-8H2,1-3H3;3-5,8-9,14H,6-7H2,1-2H3,(H,15,17);3-5,14H,2,6-9H2,1H3;2*6-7,14H,2-5H2,1H3;2-4,13H,5-8H2,1H3;1-3,12H,4-7H2,(H,13,16)/t9-,10+;8-,9+;;;;;
InChIKeySDHGOJQDTJMPDR-DHTNXORLSA-N
MW1743.48 g/mol
LogP7.97
Rot. Bonds8

About 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione

5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione (PubChem CID 158496361) has the molecular formula C87H109ClFN21O13S and a molecular weight of 1743.48 g/mol. Its IUPAC name is 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
PubChem CID158496361
Molecular FormulaC87H109ClFN21O13S
Molecular Weight1743.48 g/mol
Exact Mass1741.79
IUPAC Name5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
SMILESCCn1c(=O)oc2c(N3CCNCC3)cccc21.C[C@@H]1CN(c2cccc3[nH]c(=O)oc23)C[C@H](C)N1.C[C@@H]1CN(c2cccc3c2oc(=O)n3C)C[C@H](C)N1.Cn1c(=O)oc2c(N3CCNCC3)cc(Cl)cc21.Cn1c(=O)oc2c(N3CCNCC3)cc(F)cc21.Cn1c(=O)oc2c(N3CCNCC3)cccc21.S=c1[nH]c2cccc(N3CCNCC3)c2o1
InChIInChI=1S/C14H19N3O2.2C13H17N3O2.C12H14ClN3O2.C12H14FN3O2.C12H15N3O2.C11H13N3OS/c1-9-7-17(8-10(2)15-9)12-6-4-5-11-13(12)19-14(18)16(11)3;1-8-6-16(7-9(2)14-8)11-5-3-4-10-12(11)18-13(17)15-10;1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;2*1-15-9-6-8(13)7-10(11(9)18-12(15)17)16-4-2-14-3-5-16;1-14-9-3-2-4-10(11(9)17-12(14)16)15-7-5-13-6-8-15;16-11-13-8-2-1-3-9(10(8)15-11)14-6-4-12-5-7-14/h4-6,9-10,15H,7-8H2,1-3H3;3-5,8-9,14H,6-7H2,1-2H3,(H,15,17);3-5,14H,2,6-9H2,1H3;2*6-7,14H,2-5H2,1H3;2-4,13H,5-8H2,1H3;1-3,12H,4-7H2,(H,13,16)/t9-,10+;8-,9+;;;;;
InChIKeySDHGOJQDTJMPDR-DHTNXORLSA-N
XLogP7.97
TPSA357.52 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds8
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.48
LogP ≤ 57.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione with MolForge

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Launch Full Analysis

Related Compounds

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
CID 158376374
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
CID 158551329
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-chloro-7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;5-fluoro-7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 159240504
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
CID 159291661
7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
CID 161164098
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-chloro-7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 161188649

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione (CID 158496361) is 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione is CCn1c(=O)oc2c(N3CCNCC3)cccc21.C[C@@H]1CN(c2cccc3[nH]c(=O)oc23)C[C@H](C)N1.C[C@@H]1CN(c2cccc3c2oc(=O)n3C)C[C@H](C)N1.Cn1c(=O)oc2c(N3CCNCC3)cc(Cl)cc21.Cn1c(=O)oc2c(N3CCNCC3)cc(F)cc21.Cn1c(=O)oc2c(N3CCNCC3)cccc21.S=c1[nH]c2cccc(N3CCNCC3)c2o1.
What is the InChIKey of 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?
The InChIKey is SDHGOJQDTJMPDR-DHTNXORLSA-N. The full InChI is InChI=1S/C14H19N3O2.2C13H17N3O2.C12H14ClN3O2.C12H14FN3O2.C12H15N3O2.C11H13N3OS/c1-9-7-17(8-10(2)15-9)12-6-4-5-11-13(12)19-14(18)16(11)3;1-8-6-16(7-9(2)14-8)11-5-3-4-10-12(11)18-13(17)15-10;1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;2*1-15-9-6-8(13)7-10(11(9)18-12(15)17)16-4-2-14-3-5-16;1-14-9-3-2-4-10(11(9)17-12(14)16)15-7-5-13-6-8-15;16-11-13-8-2-1-3-9(10(8)15-11)14-6-4-12-5-7-14/h4-6,9-10,15H,7-8H2,1-3H3;3-5,8-9,14H,6-7H2,1-2H3,(H,15,17);3-5,14H,2,6-9H2,1H3;2*6-7,14H,2-5H2,1H3;2-4,13H,5-8H2,1H3;1-3,12H,4-7H2,(H,13,16)/t9-,10+;8-,9+;;;;;.
What are the key properties of 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione has a molecular weight of 1743.48 g/mol, XLogP of 7.97, 8 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 158496361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).