2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide

C20H25FN4O3S — CID 25122801

IUPAC2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide
SMILESCCn1c(CC(=O)NCc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCCC1
InChIInChI=1S/C20H25FN4O3S/c1-2-24-17(13-29-20(24)23-15-6-4-3-5-7-15)11-19(26)22-12-14-10-16(25(27)28)8-9-18(14)21/h8-10,13,15H,2-7,11-12H2,1H3,(H,22,26)/b23-20-
InChIKeyVQIKNXBTLXHRCA-ATJXCDBQSA-N
MW420.51 g/mol
LogP3.71
Rot. Bonds7

About 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide

2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide (PubChem CID 25122801) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide
PubChem CID25122801
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide
SMILESCCn1c(CC(=O)NCc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCCC1
InChIInChI=1S/C20H25FN4O3S/c1-2-24-17(13-29-20(24)23-15-6-4-3-5-7-15)11-19(26)22-12-14-10-16(25(27)28)8-9-18(14)21/h8-10,13,15H,2-7,11-12H2,1H3,(H,22,26)/b23-20-
InChIKeyVQIKNXBTLXHRCA-ATJXCDBQSA-N
XLogP3.71
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide (CID 25122801) is 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide is CCn1c(CC(=O)NCc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide?
The InChIKey is VQIKNXBTLXHRCA-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-2-24-17(13-29-20(24)23-15-6-4-3-5-7-15)11-19(26)22-12-14-10-16(25(27)28)8-9-18(14)21/h8-10,13,15H,2-7,11-12H2,1H3,(H,22,26)/b23-20-.
What are the key properties of 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide?
2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 25122801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).