N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C20H17N5O6S — CID 55364240

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C20H17N5O6S/c26-18(11-24-15-4-2-13(25(28)29)10-16(15)31-20(24)27)21-12-1-3-14-17(9-12)32-19(22-14)23-5-7-30-8-6-23/h1-4,9-10H,5-8,11H2,(H,21,26)
InChIKeyNAHUKMFCJUGKQG-UHFFFAOYSA-N
MW455.45 g/mol
LogP2.59
Rot. Bonds5

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

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 55364240) has the molecular formula C20H17N5O6S and a molecular weight of 455.45 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID55364240
Molecular FormulaC20H17N5O6S
Molecular Weight455.45 g/mol
Exact Mass455.09
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C20H17N5O6S/c26-18(11-24-15-4-2-13(25(28)29)10-16(15)31-20(24)27)21-12-1-3-14-17(9-12)32-19(22-14)23-5-7-30-8-6-23/h1-4,9-10H,5-8,11H2,(H,21,26)
InChIKeyNAHUKMFCJUGKQG-UHFFFAOYSA-N
XLogP2.59
TPSA132.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide
CID 39761652
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 11840150
2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
CID 16963330
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide
CID 16622823
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9404142
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363165
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 55364240) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is NAHUKMFCJUGKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6S/c26-18(11-24-15-4-2-13(25(28)29)10-16(15)31-20(24)27)21-12-1-3-14-17(9-12)32-19(22-14)23-5-7-30-8-6-23/h1-4,9-10H,5-8,11H2,(H,21,26).
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 455.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 55364240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).