N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide

C17H21N3O3S — CID 87011948

IUPACN-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide
SMILESN#CC(C(=O)CCNC(=O)c1ccsc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H21N3O3S/c18-10-14(17(23)20-13-4-2-1-3-5-13)15(21)6-8-19-16(22)12-7-9-24-11-12/h7,9,11,13-14H,1-6,8H2,(H,19,22)(H,20,23)
InChIKeyFIHBSSDSCCDXMZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.03
Rot. Bonds7

About N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide

N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide (PubChem CID 87011948) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide
PubChem CID87011948
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide
SMILESN#CC(C(=O)CCNC(=O)c1ccsc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H21N3O3S/c18-10-14(17(23)20-13-4-2-1-3-5-13)15(21)6-8-19-16(22)12-7-9-24-11-12/h7,9,11,13-14H,1-6,8H2,(H,19,22)(H,20,23)
InChIKeyFIHBSSDSCCDXMZ-UHFFFAOYSA-N
XLogP2.03
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-N-cyclopentyl-3,6-dioxo-6-phenylhexanamide
CID 98200987
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]thiophene-3-carboxamide
CID 95292148
N-[3-(3-cyclohexylpropylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 46437044
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
2-cyano-N-cyclohexyl-6-(2-fluorophenoxy)-3-oxohexanamide
CID 60554785
N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119589940
2-cyano-N-cyclohexyl-3-(4-fluorophenyl)-3-oxopropanamide
CID 51086390
(2R)-1-[3-(thiophene-3-carbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 79035340
N-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 43421341
2-cyclohexyl-N-(2-oxo-2-thiophen-3-ylethyl)propanamide
CID 90371568
1-[3-(thiophene-3-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 43355929
1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 43355708

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide (CID 87011948) is N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide is N#CC(C(=O)CCNC(=O)c1ccsc1)C(=O)NC1CCCCC1.
What is the InChIKey of N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide?
The InChIKey is FIHBSSDSCCDXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c18-10-14(17(23)20-13-4-2-1-3-5-13)15(21)6-8-19-16(22)12-7-9-24-11-12/h7,9,11,13-14H,1-6,8H2,(H,19,22)(H,20,23).
What are the key properties of N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide?
N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]thiophene-3-carboxamide is sourced from PubChem (CID 87011948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).