2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide

C16H17N5O5S — CID 167361465

IUPAC2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCCCC(=O)Nc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1NC(C)=O
InChIInChI=1S/C16H17N5O5S/c1-3-5-12(23)19-11-7-4-6-10(14(11)18-9(2)22)15(24)20-16-17-8-13(27-16)21(25)26/h4,6-8H,3,5H2,1-2H3,(H,18,22)(H,19,23)(H,17,20,24)
InChIKeyGZJBNZHPZTVBKQ-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.00
Rot. Bonds7

About 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide

2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 167361465) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID167361465
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCCCC(=O)Nc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1NC(C)=O
InChIInChI=1S/C16H17N5O5S/c1-3-5-12(23)19-11-7-4-6-10(14(11)18-9(2)22)15(24)20-16-17-8-13(27-16)21(25)26/h4,6-8H,3,5H2,1-2H3,(H,18,22)(H,19,23)(H,17,20,24)
InChIKeyGZJBNZHPZTVBKQ-UHFFFAOYSA-N
XLogP3.00
TPSA143.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide (CID 167361465) is 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide is CCCC(=O)Nc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1NC(C)=O.
What is the InChIKey of 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is GZJBNZHPZTVBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5S/c1-3-5-12(23)19-11-7-4-6-10(14(11)18-9(2)22)15(24)20-16-17-8-13(27-16)21(25)26/h4,6-8H,3,5H2,1-2H3,(H,18,22)(H,19,23)(H,17,20,24).
What are the key properties of 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 391.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 167361465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).