N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide

C22H21N5O3S — CID 56654510

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3noc(-c4cccs4)n3)cc2)CCCCC1
InChIInChI=1S/C22H21N5O3S/c23-12-13-24-21(29)22(10-2-1-3-11-22)26-19(28)16-8-6-15(7-9-16)18-25-20(30-27-18)17-5-4-14-31-17/h4-9,14H,1-3,10-11,13H2,(H,24,29)(H,26,28)
InChIKeyTYGJZXJBFCANQH-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.54
Rot. Bonds6

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 56654510) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID56654510
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3noc(-c4cccs4)n3)cc2)CCCCC1
InChIInChI=1S/C22H21N5O3S/c23-12-13-24-21(29)22(10-2-1-3-11-22)26-19(28)16-8-6-15(7-9-16)18-25-20(30-27-18)17-5-4-14-31-17/h4-9,14H,1-3,10-11,13H2,(H,24,29)(H,26,28)
InChIKeyTYGJZXJBFCANQH-UHFFFAOYSA-N
XLogP3.54
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 56654510) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3noc(-c4cccs4)n3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is TYGJZXJBFCANQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c23-12-13-24-21(29)22(10-2-1-3-11-22)26-19(28)16-8-6-15(7-9-16)18-25-20(30-27-18)17-5-4-14-31-17/h4-9,14H,1-3,10-11,13H2,(H,24,29)(H,26,28).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 435.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 56654510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).