N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide

C16H21N3O2S — CID 90665729

IUPACN-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1(NC(=O)CCc2cccs2)CCCCC1
InChIInChI=1S/C16H21N3O2S/c17-10-11-18-15(21)16(8-2-1-3-9-16)19-14(20)7-6-13-5-4-12-22-13/h4-5,12H,1-3,6-9,11H2,(H,18,21)(H,19,20)
InChIKeyFEZRSYIVKHMSEU-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.14
Rot. Bonds6

About N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide

N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide (PubChem CID 90665729) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide
PubChem CID90665729
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1(NC(=O)CCc2cccs2)CCCCC1
InChIInChI=1S/C16H21N3O2S/c17-10-11-18-15(21)16(8-2-1-3-9-16)19-14(20)7-6-13-5-4-12-22-13/h4-5,12H,1-3,6-9,11H2,(H,18,21)(H,19,20)
InChIKeyFEZRSYIVKHMSEU-UHFFFAOYSA-N
XLogP2.14
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide (CID 90665729) is N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide is N#CCNC(=O)C1(NC(=O)CCc2cccs2)CCCCC1.
What is the InChIKey of N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide?
The InChIKey is FEZRSYIVKHMSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c17-10-11-18-15(21)16(8-2-1-3-9-16)19-14(20)7-6-13-5-4-12-22-13/h4-5,12H,1-3,6-9,11H2,(H,18,21)(H,19,20).
What are the key properties of N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide?
N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 90665729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).