N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide

C21H19ClN4O4S — CID 46328788

IUPACN-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2cc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)ccc2s1
InChIInChI=1S/C21H19ClN4O4S/c1-11(2)20(29)25-21-24-14-8-13(4-6-17(14)31-21)23-18(27)9-26-15-7-12(22)3-5-16(15)30-10-19(26)28/h3-8,11H,9-10H2,1-2H3,(H,23,27)(H,24,25,29)
InChIKeyNAFHVMLUBIEJDC-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.91
Rot. Bonds5

About N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide

N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide (PubChem CID 46328788) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide
PubChem CID46328788
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC NameN-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2cc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)ccc2s1
InChIInChI=1S/C21H19ClN4O4S/c1-11(2)20(29)25-21-24-14-8-13(4-6-17(14)31-21)23-18(27)9-26-15-7-12(22)3-5-16(15)30-10-19(26)28/h3-8,11H,9-10H2,1-2H3,(H,23,27)(H,24,25,29)
InChIKeyNAFHVMLUBIEJDC-UHFFFAOYSA-N
XLogP3.91
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32607513
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 31124570
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 954212
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8882494
3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide
CID 46328771
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 1263385
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 37043497
4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 31158542

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide (CID 46328788) is N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2cc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)ccc2s1.
What is the InChIKey of N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The InChIKey is NAFHVMLUBIEJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-11(2)20(29)25-21-24-14-8-13(4-6-17(14)31-21)23-18(27)9-26-15-7-12(22)3-5-16(15)30-10-19(26)28/h3-8,11H,9-10H2,1-2H3,(H,23,27)(H,24,25,29).
What are the key properties of N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide has a molecular weight of 458.93 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 46328788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).