N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide

C17H28N2OS — CID 91813122

IUPACN-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC1CCN(C2CCSC2)CC1)C1CC=CCC1
InChIInChI=1S/C17H28N2OS/c20-17(15-4-2-1-3-5-15)18-12-14-6-9-19(10-7-14)16-8-11-21-13-16/h1-2,14-16H,3-13H2,(H,18,20)
InChIKeyAWQKRCUJEWYJEV-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.68
Rot. Bonds4

About N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide

N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 91813122) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID91813122
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC1CCN(C2CCSC2)CC1)C1CC=CCC1
InChIInChI=1S/C17H28N2OS/c20-17(15-4-2-1-3-5-15)18-12-14-6-9-19(10-7-14)16-8-11-21-13-16/h1-2,14-16H,3-13H2,(H,18,20)
InChIKeyAWQKRCUJEWYJEV-UHFFFAOYSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide (CID 91813122) is N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide is O=C(NCC1CCN(C2CCSC2)CC1)C1CC=CCC1.
What is the InChIKey of N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is AWQKRCUJEWYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c20-17(15-4-2-1-3-5-15)18-12-14-6-9-19(10-7-14)16-8-11-21-13-16/h1-2,14-16H,3-13H2,(H,18,20).
What are the key properties of N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 308.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 91813122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).