N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide

C26H20FN5O4S — CID 10118692

IUPACN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
SMILESNc1nc(-c2ccc(NC(=O)CN(C(=O)c3ccc(F)cc3)c3ccc4c(c3)NC(=O)CO4)cc2)cs1
InChIInChI=1S/C26H20FN5O4S/c27-17-5-1-16(2-6-17)25(35)32(19-9-10-22-20(11-19)30-24(34)13-36-22)12-23(33)29-18-7-3-15(4-8-18)21-14-37-26(28)31-21/h1-11,14H,12-13H2,(H2,28,31)(H,29,33)(H,30,34)
InChIKeyDGYWMWWLGZJTOH-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.15
Rot. Bonds6

About N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide (PubChem CID 10118692) has the molecular formula C26H20FN5O4S and a molecular weight of 517.54 g/mol. Its IUPAC name is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
PubChem CID10118692
Molecular FormulaC26H20FN5O4S
Molecular Weight517.54 g/mol
Exact Mass517.12
IUPAC NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
SMILESNc1nc(-c2ccc(NC(=O)CN(C(=O)c3ccc(F)cc3)c3ccc4c(c3)NC(=O)CO4)cc2)cs1
InChIInChI=1S/C26H20FN5O4S/c27-17-5-1-16(2-6-17)25(35)32(19-9-10-22-20(11-19)30-24(34)13-36-22)12-23(33)29-18-7-3-15(4-8-18)21-14-37-26(28)31-21/h1-11,14H,12-13H2,(H2,28,31)(H,29,33)(H,30,34)
InChIKeyDGYWMWWLGZJTOH-UHFFFAOYSA-N
XLogP4.15
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide (CID 10118692) is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide.
What is the SMILES notation for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The canonical SMILES for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide is Nc1nc(-c2ccc(NC(=O)CN(C(=O)c3ccc(F)cc3)c3ccc4c(c3)NC(=O)CO4)cc2)cs1.
What is the InChIKey of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The InChIKey is DGYWMWWLGZJTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O4S/c27-17-5-1-16(2-6-17)25(35)32(19-9-10-22-20(11-19)30-24(34)13-36-22)12-23(33)29-18-7-3-15(4-8-18)21-14-37-26(28)31-21/h1-11,14H,12-13H2,(H2,28,31)(H,29,33)(H,30,34).
What are the key properties of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide has a molecular weight of 517.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide is sourced from PubChem (CID 10118692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).