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

C20H31N3OS — CID 72939519

IUPAC5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one
SMILESCC(C)=CCCC1(C)CCC(=O)N(Cc2csc(N3CCCC3)n2)C1
InChIInChI=1S/C20H31N3OS/c1-16(2)7-6-9-20(3)10-8-18(24)23(15-20)13-17-14-25-19(21-17)22-11-4-5-12-22/h7,14H,4-6,8-13,15H2,1-3H3
InChIKeyZLKBVYPTXLJKEM-UHFFFAOYSA-N
MW361.56 g/mol
LogP4.62
Rot. Bonds6

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

5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one (PubChem CID 72939519) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one
PubChem CID72939519
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one
SMILESCC(C)=CCCC1(C)CCC(=O)N(Cc2csc(N3CCCC3)n2)C1
InChIInChI=1S/C20H31N3OS/c1-16(2)7-6-9-20(3)10-8-18(24)23(15-20)13-17-14-25-19(21-17)22-11-4-5-12-22/h7,14H,4-6,8-13,15H2,1-3H3
InChIKeyZLKBVYPTXLJKEM-UHFFFAOYSA-N
XLogP4.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one?
The IUPAC name of 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one (CID 72939519) is 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one.
What is the SMILES notation for 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one?
The canonical SMILES for 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one is CC(C)=CCCC1(C)CCC(=O)N(Cc2csc(N3CCCC3)n2)C1.
What is the InChIKey of 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one?
The InChIKey is ZLKBVYPTXLJKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-16(2)7-6-9-20(3)10-8-18(24)23(15-20)13-17-14-25-19(21-17)22-11-4-5-12-22/h7,14H,4-6,8-13,15H2,1-3H3.
What are the key properties of 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one?
5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one has a molecular weight of 361.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-methylpent-3-enyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one is sourced from PubChem (CID 72939519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).