N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide

C23H19ClFN7O3S — CID 24857422

IUPACN-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(C(=O)NC(c3nnn(C)n3)c3ccc(Cl)s3)cc1)CO2
InChIInChI=1S/C23H19ClFN7O3S/c1-26-16-10-17-14(9-15(16)25)23(34)32(11-35-17)13-5-3-12(4-6-13)22(33)27-20(18-7-8-19(24)36-18)21-28-30-31(2)29-21/h3-10,20,26H,11H2,1-2H3,(H,27,33)
InChIKeyLPUZHFWUJOHIRY-UHFFFAOYSA-N
MW527.97 g/mol
LogP3.62
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide

N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide (PubChem CID 24857422) has the molecular formula C23H19ClFN7O3S and a molecular weight of 527.97 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide
PubChem CID24857422
Molecular FormulaC23H19ClFN7O3S
Molecular Weight527.97 g/mol
Exact Mass527.09
IUPAC NameN-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(C(=O)NC(c3nnn(C)n3)c3ccc(Cl)s3)cc1)CO2
InChIInChI=1S/C23H19ClFN7O3S/c1-26-16-10-17-14(9-15(16)25)23(34)32(11-35-17)13-5-3-12(4-6-13)22(33)27-20(18-7-8-19(24)36-18)21-28-30-31(2)29-21/h3-10,20,26H,11H2,1-2H3,(H,27,33)
InChIKeyLPUZHFWUJOHIRY-UHFFFAOYSA-N
XLogP3.62
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.97
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide (CID 24857422) is N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide is CNc1cc2c(cc1F)C(=O)N(c1ccc(C(=O)NC(c3nnn(C)n3)c3ccc(Cl)s3)cc1)CO2.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide?
The InChIKey is LPUZHFWUJOHIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7O3S/c1-26-16-10-17-14(9-15(16)25)23(34)32(11-35-17)13-5-3-12(4-6-13)22(33)27-20(18-7-8-19(24)36-18)21-28-30-31(2)29-21/h3-10,20,26H,11H2,1-2H3,(H,27,33).
What are the key properties of N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide?
N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide has a molecular weight of 527.97 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(2-methyltetrazol-5-yl)methyl]-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzamide is sourced from PubChem (CID 24857422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).