N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C15H13N3O5S — CID 87019557

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCc1ccsc1CNC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H13N3O5S/c1-9-4-5-24-13(9)7-16-14(19)8-17-11-6-10(18(21)22)2-3-12(11)23-15(17)20/h2-6H,7-8H2,1H3,(H,16,19)
InChIKeyQPTHKFGWKJHCGR-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.19
Rot. Bonds5

About N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 87019557) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID87019557
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCc1ccsc1CNC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H13N3O5S/c1-9-4-5-24-13(9)7-16-14(19)8-17-11-6-10(18(21)22)2-3-12(11)23-15(17)20/h2-6H,7-8H2,1H3,(H,16,19)
InChIKeyQPTHKFGWKJHCGR-UHFFFAOYSA-N
XLogP2.19
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353534
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
N-(2,6-diethylphenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 32892125
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one
CID 39538205
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
2-(5-fluoro-2-oxo-1,3-benzoxazol-3-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 167967418

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 87019557) is N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is Cc1ccsc1CNC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is QPTHKFGWKJHCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-9-4-5-24-13(9)7-16-14(19)8-17-11-6-10(18(21)22)2-3-12(11)23-15(17)20/h2-6H,7-8H2,1H3,(H,16,19).
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 347.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 87019557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).