(5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one

C20H31N3O2S — CID 97139352

IUPAC(5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one
SMILESCC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2csc(N3CCOCC3)n2)C1
InChIInChI=1S/C20H31N3O2S/c1-16(2)5-4-7-20(3)8-6-18(24)23(15-20)13-17-14-26-19(21-17)22-9-11-25-12-10-22/h5,14H,4,6-13,15H2,1-3H3/t20-/m0/s1
InChIKeyJBOMVQJAGFUQJY-FQEVSTJZSA-N
MW377.55 g/mol
LogP3.85
Rot. Bonds6

About (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one

(5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one (PubChem CID 97139352) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one
PubChem CID97139352
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name(5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one
SMILESCC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2csc(N3CCOCC3)n2)C1
InChIInChI=1S/C20H31N3O2S/c1-16(2)5-4-7-20(3)8-6-18(24)23(15-20)13-17-14-26-19(21-17)22-9-11-25-12-10-22/h5,14H,4,6-13,15H2,1-3H3/t20-/m0/s1
InChIKeyJBOMVQJAGFUQJY-FQEVSTJZSA-N
XLogP3.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one?
The IUPAC name of (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one (CID 97139352) is (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one.
What is the SMILES notation for (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one?
The canonical SMILES for (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one is CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2csc(N3CCOCC3)n2)C1.
What is the InChIKey of (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one?
The InChIKey is JBOMVQJAGFUQJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-16(2)5-4-7-20(3)8-6-18(24)23(15-20)13-17-14-26-19(21-17)22-9-11-25-12-10-22/h5,14H,4,6-13,15H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one?
(5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one has a molecular weight of 377.55 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-(4-methylpent-3-enyl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one is sourced from PubChem (CID 97139352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).