N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide

C17H31N3OS — CID 71990235

IUPACN-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide
SMILESC=C(C)CN1CCC(NC(=O)N2CCSC(C(C)C)C2)CC1
InChIInChI=1S/C17H31N3OS/c1-13(2)11-19-7-5-15(6-8-19)18-17(21)20-9-10-22-16(12-20)14(3)4/h14-16H,1,5-12H2,2-4H3,(H,18,21)
InChIKeyKPUNBQRYJHHESZ-UHFFFAOYSA-N
MW325.52 g/mol
LogP2.81
Rot. Bonds4

About N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide

N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide (PubChem CID 71990235) has the molecular formula C17H31N3OS and a molecular weight of 325.52 g/mol. Its IUPAC name is N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide
PubChem CID71990235
Molecular FormulaC17H31N3OS
Molecular Weight325.52 g/mol
Exact Mass325.22
IUPAC NameN-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide
SMILESC=C(C)CN1CCC(NC(=O)N2CCSC(C(C)C)C2)CC1
InChIInChI=1S/C17H31N3OS/c1-13(2)11-19-7-5-15(6-8-19)18-17(21)20-9-10-22-16(12-20)14(3)4/h14-16H,1,5-12H2,2-4H3,(H,18,21)
InChIKeyKPUNBQRYJHHESZ-UHFFFAOYSA-N
XLogP2.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 52.81
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-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide?
The IUPAC name of N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide (CID 71990235) is N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide.
What is the SMILES notation for N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide?
The canonical SMILES for N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide is C=C(C)CN1CCC(NC(=O)N2CCSC(C(C)C)C2)CC1.
What is the InChIKey of N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide?
The InChIKey is KPUNBQRYJHHESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3OS/c1-13(2)11-19-7-5-15(6-8-19)18-17(21)20-9-10-22-16(12-20)14(3)4/h14-16H,1,5-12H2,2-4H3,(H,18,21).
What are the key properties of N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide?
N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide has a molecular weight of 325.52 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-propan-2-ylthiomorpholine-4-carboxamide is sourced from PubChem (CID 71990235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).