N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C21H20N4O6S — CID 55546281

IUPACN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCOCCN(C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1nc2ccccc2s1
InChIInChI=1S/C21H20N4O6S/c1-30-12-11-24(20-22-15-5-2-3-6-18(15)32-20)19(26)7-4-10-23-16-9-8-14(25(28)29)13-17(16)31-21(23)27/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3
InChIKeyQDOVJOMTQWKBJW-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.57
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 55546281) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID55546281
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCOCCN(C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1nc2ccccc2s1
InChIInChI=1S/C21H20N4O6S/c1-30-12-11-24(20-22-15-5-2-3-6-18(15)32-20)19(26)7-4-10-23-16-9-8-14(25(28)29)13-17(16)31-21(23)27/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3
InChIKeyQDOVJOMTQWKBJW-UHFFFAOYSA-N
XLogP3.57
TPSA120.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55546170
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 34054520
N-(1,3-benzothiazol-2-yl)-2-tert-butylsulfanyl-N-(2-methoxyethyl)acetamide
CID 86921353
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55476281
2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
CID 119202590
methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate
CID 18103777
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 27899380
N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 25412652
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 55546281) is N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is COCCN(C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is QDOVJOMTQWKBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-30-12-11-24(20-22-15-5-2-3-6-18(15)32-20)19(26)7-4-10-23-16-9-8-14(25(28)29)13-17(16)31-21(23)27/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 456.48 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 55546281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).