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

C19H23FN4O3S — CID 25117832

IUPAC2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide
SMILESCn1c(CC(=O)NCc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCCC1
InChIInChI=1S/C19H23FN4O3S/c1-23-16(12-28-19(23)22-14-5-3-2-4-6-14)10-18(25)21-11-13-9-15(24(26)27)7-8-17(13)20/h7-9,12,14H,2-6,10-11H2,1H3,(H,21,25)/b22-19-
InChIKeyIFWSRMFSYWONHU-QOCHGBHMSA-N
MW406.48 g/mol
LogP3.23
Rot. Bonds6

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

2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide (PubChem CID 25117832) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide
PubChem CID25117832
Molecular FormulaC19H23FN4O3S
Molecular Weight406.48 g/mol
Exact Mass406.15
IUPAC Name2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide
SMILESCn1c(CC(=O)NCc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCCC1
InChIInChI=1S/C19H23FN4O3S/c1-23-16(12-28-19(23)22-14-5-3-2-4-6-14)10-18(25)21-11-13-9-15(24(26)27)7-8-17(13)20/h7-9,12,14H,2-6,10-11H2,1H3,(H,21,25)/b22-19-
InChIKeyIFWSRMFSYWONHU-QOCHGBHMSA-N
XLogP3.23
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.23
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-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide (CID 25117832) is 2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide is Cn1c(CC(=O)NCc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide?
The InChIKey is IFWSRMFSYWONHU-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c1-23-16(12-28-19(23)22-14-5-3-2-4-6-14)10-18(25)21-11-13-9-15(24(26)27)7-8-17(13)20/h7-9,12,14H,2-6,10-11H2,1H3,(H,21,25)/b22-19-.
What are the key properties of 2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide?
2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide has a molecular weight of 406.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 25117832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).