N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C20H17N5O5 — CID 37193877

IUPACN-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H17N5O5/c26-19(22-14-3-5-15(6-4-14)23-11-9-21-13-23)2-1-10-24-17-8-7-16(25(28)29)12-18(17)30-20(24)27/h3-9,11-13H,1-2,10H2,(H,22,26)
InChIKeyHSSLKIQOBOLZQJ-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.11
Rot. Bonds7

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

N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 37193877) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID37193877
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC NameN-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H17N5O5/c26-19(22-14-3-5-15(6-4-14)23-11-9-21-13-23)2-1-10-24-17-8-7-16(25(28)29)12-18(17)30-20(24)27/h3-9,11-13H,1-2,10H2,(H,22,26)
InChIKeyHSSLKIQOBOLZQJ-UHFFFAOYSA-N
XLogP3.11
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.11
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

N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide
CID 60576123
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
N-(2,3-dihydro-1H-inden-5-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9047149
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-(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-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24529865
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55836938
N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 27826809
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 31871617

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 37193877) is N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is HSSLKIQOBOLZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c26-19(22-14-3-5-15(6-4-14)23-11-9-21-13-23)2-1-10-24-17-8-7-16(25(28)29)12-18(17)30-20(24)27/h3-9,11-13H,1-2,10H2,(H,22,26).
What are the key properties of N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 407.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 37193877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).