N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide

C20H21N5O6S — CID 55951639

IUPACN-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)CC2)n1
InChIInChI=1S/C20H21N5O6S/c1-12-11-32-20(21-12)22-19(28)13-4-6-23(7-5-13)17(26)9-24-15-8-14(25(29)30)2-3-16(15)31-10-18(24)27/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,21,22,28)
InChIKeyFKGRYDFREHFEFC-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.96
Rot. Bonds5

About N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide

N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide (PubChem CID 55951639) has the molecular formula C20H21N5O6S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide
PubChem CID55951639
Molecular FormulaC20H21N5O6S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)CC2)n1
InChIInChI=1S/C20H21N5O6S/c1-12-11-32-20(21-12)22-19(28)13-4-6-23(7-5-13)17(26)9-24-15-8-14(25(29)30)2-3-16(15)31-10-18(24)27/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,21,22,28)
InChIKeyFKGRYDFREHFEFC-UHFFFAOYSA-N
XLogP1.96
TPSA134.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36666966
1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951627
4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 119662071
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856375
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 51319036
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide
CID 47067553
4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721043
N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921975
1-[2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxamide
CID 20968950

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide (CID 55951639) is N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide is Cc1csc(NC(=O)C2CCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)CC2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is FKGRYDFREHFEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6S/c1-12-11-32-20(21-12)22-19(28)13-4-6-23(7-5-13)17(26)9-24-15-8-14(25(29)30)2-3-16(15)31-10-18(24)27/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,21,22,28).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide?
N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 55951639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).