ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate

C18H24ClF3N4OS — CID 144772530

IUPACethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate
SMILESC/N=C(\SC)c1cc(Cl)c(C(F)(F)F)c2nc(N3CCNCC3C)oc12.CC
InChIInChI=1S/C16H18ClF3N4OS.C2H6/c1-8-7-22-4-5-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14(21-2)26-3;1-2/h6,8,22H,4-5,7H2,1-3H3;1-2H3/b21-14-;
InChIKeyFAKVLCJHQZOYMC-UXTSPRGOSA-N
MW436.93 g/mol
LogP5.06
Rot. Bonds2

About ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate

ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate (PubChem CID 144772530) has the molecular formula C18H24ClF3N4OS and a molecular weight of 436.93 g/mol. Its IUPAC name is ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate.

Molecular Properties

Compound Nameethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate
PubChem CID144772530
Molecular FormulaC18H24ClF3N4OS
Molecular Weight436.93 g/mol
Exact Mass436.13
IUPAC Nameethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate
SMILESC/N=C(\SC)c1cc(Cl)c(C(F)(F)F)c2nc(N3CCNCC3C)oc12.CC
InChIInChI=1S/C16H18ClF3N4OS.C2H6/c1-8-7-22-4-5-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14(21-2)26-3;1-2/h6,8,22H,4-5,7H2,1-3H3;1-2H3/b21-14-;
InChIKeyFAKVLCJHQZOYMC-UXTSPRGOSA-N
XLogP5.06
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.93
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole
CID 174804982
7-bromo-5-chloro-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 157063102
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
CID 121331223
5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
CID 121331051
[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone
CID 176541870
tert-butyl (3R)-4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331336
5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 121331380
[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
CID 121331236
5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
CID 121331361
2-(2-methylpiperazin-1-yl)-7-(1,3-oxazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 121331314
5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
CID 121331050
4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
CID 121331231

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate?
The IUPAC name of ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate (CID 144772530) is ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate.
What is the SMILES notation for ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate?
The canonical SMILES for ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate is C/N=C(\SC)c1cc(Cl)c(C(F)(F)F)c2nc(N3CCNCC3C)oc12.CC.
What is the InChIKey of ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate?
The InChIKey is FAKVLCJHQZOYMC-UXTSPRGOSA-N. The full InChI is InChI=1S/C16H18ClF3N4OS.C2H6/c1-8-7-22-4-5-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14(21-2)26-3;1-2/h6,8,22H,4-5,7H2,1-3H3;1-2H3/b21-14-;.
What are the key properties of ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate?
ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate has a molecular weight of 436.93 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate is sourced from PubChem (CID 144772530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).