N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C15H14N4O5S — CID 78813825

IUPACN-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCc1cnc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)s1
InChIInChI=1S/C15H14N4O5S/c1-9-8-16-14(25-9)17-13(20)3-2-6-18-11-5-4-10(19(22)23)7-12(11)24-15(18)21/h4-5,7-8H,2-3,6H2,1H3,(H,16,17,20)
InChIKeyKZGFDDPFUJWTFW-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.69
Rot. Bonds6

About N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 78813825) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID78813825
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC NameN-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCc1cnc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)s1
InChIInChI=1S/C15H14N4O5S/c1-9-8-16-14(25-9)17-13(20)3-2-6-18-11-5-4-10(19(22)23)7-12(11)24-15(18)21/h4-5,7-8H,2-3,6H2,1H3,(H,16,17,20)
InChIKeyKZGFDDPFUJWTFW-UHFFFAOYSA-N
XLogP2.69
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.69
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

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-(1,3-thiazol-2-yl)butanamide
CID 9043748
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 27899380
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55836938
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 78813825) is N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is Cc1cnc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)s1.
What is the InChIKey of N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is KZGFDDPFUJWTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-9-8-16-14(25-9)17-13(20)3-2-6-18-11-5-4-10(19(22)23)7-12(11)24-15(18)21/h4-5,7-8H,2-3,6H2,1H3,(H,16,17,20).
What are the key properties of N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 362.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 78813825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).