5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide

C48H49FN8O8S2 — CID 166675990

IUPAC5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide
SMILESCCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cc4c(cc3NC(=O)c3cc(-c5csc(N(C(N)=O)c6ccc(OCC7CCCCC7)c(F)c6)n5)ccc3O)OCC(=O)N4)cs2)cc1
InChIInChI=1S/C48H49FN8O8S2/c1-2-3-4-8-19-63-32-15-12-30(13-16-32)56(45(50)61)48-55-39(27-67-48)33-22-37-42(65-25-43(59)52-37)23-36(33)53-44(60)34-20-29(11-17-40(34)58)38-26-66-47(54-38)57(46(51)62)31-14-18-41(35(49)21-31)64-24-28-9-6-5-7-10-28/h11-18,20-23,26-28,58H,2-10,19,24-25H2,1H3,(H2,50,61)(H2,51,62)(H,52,59)(H,53,60)
InChIKeyVMAOYWRKKUQXPA-UHFFFAOYSA-N
MW949.10 g/mol
LogP10.71
Rot. Bonds17

About 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide

5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide (PubChem CID 166675990) has the molecular formula C48H49FN8O8S2 and a molecular weight of 949.10 g/mol. Its IUPAC name is 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide
PubChem CID166675990
Molecular FormulaC48H49FN8O8S2
Molecular Weight949.10 g/mol
Exact Mass948.31
IUPAC Name5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide
SMILESCCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cc4c(cc3NC(=O)c3cc(-c5csc(N(C(N)=O)c6ccc(OCC7CCCCC7)c(F)c6)n5)ccc3O)OCC(=O)N4)cs2)cc1
InChIInChI=1S/C48H49FN8O8S2/c1-2-3-4-8-19-63-32-15-12-30(13-16-32)56(45(50)61)48-55-39(27-67-48)33-22-37-42(65-25-43(59)52-37)23-36(33)53-44(60)34-20-29(11-17-40(34)58)38-26-66-47(54-38)57(46(51)62)31-14-18-41(35(49)21-31)64-24-28-9-6-5-7-10-28/h11-18,20-23,26-28,58H,2-10,19,24-25H2,1H3,(H2,50,61)(H2,51,62)(H,52,59)(H,53,60)
InChIKeyVMAOYWRKKUQXPA-UHFFFAOYSA-N
XLogP10.71
TPSA224.56 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.10
LogP ≤ 510.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide (CID 166675990) is 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide is CCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cc4c(cc3NC(=O)c3cc(-c5csc(N(C(N)=O)c6ccc(OCC7CCCCC7)c(F)c6)n5)ccc3O)OCC(=O)N4)cs2)cc1.
What is the InChIKey of 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide?
The InChIKey is VMAOYWRKKUQXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49FN8O8S2/c1-2-3-4-8-19-63-32-15-12-30(13-16-32)56(45(50)61)48-55-39(27-67-48)33-22-37-42(65-25-43(59)52-37)23-36(33)53-44(60)34-20-29(11-17-40(34)58)38-26-66-47(54-38)57(46(51)62)31-14-18-41(35(49)21-31)64-24-28-9-6-5-7-10-28/h11-18,20-23,26-28,58H,2-10,19,24-25H2,1H3,(H2,50,61)(H2,51,62)(H,52,59)(H,53,60).
What are the key properties of 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide?
5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide has a molecular weight of 949.10 g/mol, XLogP of 10.71, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-N-[6-[2-(N-carbamoyl-4-hexoxyanilino)-1,3-thiazol-4-yl]-3-oxo-4H-1,4-benzoxazin-7-yl]-2-hydroxybenzamide is sourced from PubChem (CID 166675990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).