3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide

C22H22N4O5S2 — CID 55624895

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C22H22N4O5S2/c27-20(9-12-26-17-5-1-2-6-18(17)31-14-21(26)28)24-22-23-16-8-7-15(13-19(16)32-22)33(29,30)25-10-3-4-11-25/h1-2,5-8,13H,3-4,9-12,14H2,(H,23,24,27)
InChIKeyWTBYGPXATRAATQ-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.84
Rot. Bonds6

About 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide

3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 55624895) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID55624895
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C22H22N4O5S2/c27-20(9-12-26-17-5-1-2-6-18(17)31-14-21(26)28)24-22-23-16-8-7-15(13-19(16)32-22)33(29,30)25-10-3-4-11-25/h1-2,5-8,13H,3-4,9-12,14H2,(H,23,24,27)
InChIKeyWTBYGPXATRAATQ-UHFFFAOYSA-N
XLogP2.84
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17448144
4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 2138961
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4569770
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8882494
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853372
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55636454
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064041
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 3272623
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide
CID 53084926

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide (CID 55624895) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide is O=C(CCN1C(=O)COc2ccccc21)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is WTBYGPXATRAATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c27-20(9-12-26-17-5-1-2-6-18(17)31-14-21(26)28)24-22-23-16-8-7-15(13-19(16)32-22)33(29,30)25-10-3-4-11-25/h1-2,5-8,13H,3-4,9-12,14H2,(H,23,24,27).
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 486.58 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 55624895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).