N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide

C20H29FN2O2S — CID 55925288

IUPACN-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide
SMILESCCCCSC(C)C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H29FN2O2S/c1-3-4-12-26-14(2)19(24)22-16-10-11-17(21)18(13-16)23-20(25)15-8-6-5-7-9-15/h10-11,13-15H,3-9,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGMVUOYKDTOOGIA-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.20
Rot. Bonds8

About N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide

N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide (PubChem CID 55925288) has the molecular formula C20H29FN2O2S and a molecular weight of 380.53 g/mol. Its IUPAC name is N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide
PubChem CID55925288
Molecular FormulaC20H29FN2O2S
Molecular Weight380.53 g/mol
Exact Mass380.19
IUPAC NameN-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide
SMILESCCCCSC(C)C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H29FN2O2S/c1-3-4-12-26-14(2)19(24)22-16-10-11-17(21)18(13-16)23-20(25)15-8-6-5-7-9-15/h10-11,13-15H,3-9,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGMVUOYKDTOOGIA-UHFFFAOYSA-N
XLogP5.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-aminopentanoylamino)-2-fluorophenyl]cyclohexanecarboxamide
CID 119282895
N-[2-fluoro-5-(2-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 42948485
N-[5-[(2-acetamido-2-cyclopentylacetyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 55776993
N-(5-acetamido-2-fluorophenyl)cyclobutanecarboxamide
CID 46429163
N-[2-fluoro-5-[(2-hydroxy-2-methylpropanoyl)amino]phenyl]cyclohexanecarboxamide
CID 100629802
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 119282883
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]piperidine-4-carboxamide;hydrochloride
CID 119282876
N-[5-(3-aminopropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
CID 119282872
N-[5-[(2,2-dichlorocyclopropanecarbonyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 78888966
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
CID 119282882
N-[2-fluoro-5-(3-piperidin-4-ylbutanoylamino)phenyl]cyclohexanecarboxamide
CID 119711633
N-[1-[3-(cyclohexanecarbonylamino)-4-fluoroanilino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 47057222

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide (CID 55925288) is N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide is CCCCSC(C)C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide?
The InChIKey is GMVUOYKDTOOGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2S/c1-3-4-12-26-14(2)19(24)22-16-10-11-17(21)18(13-16)23-20(25)15-8-6-5-7-9-15/h10-11,13-15H,3-9,12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide?
N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide has a molecular weight of 380.53 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide is sourced from PubChem (CID 55925288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).