(2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one

C14H21N3OS — CID 100832897

IUPAC(2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C\C(=O)N1CCN(C2=NC[C@@H](C)S2)CC1
InChIInChI=1S/C14H21N3OS/c1-3-4-5-6-13(18)16-7-9-17(10-8-16)14-15-11-12(2)19-14/h3-6,12H,7-11H2,1-2H3/b4-3+,6-5-/t12-/m1/s1
InChIKeyJFAAYJJBLJHMJY-WBOWPWJFSA-N
MW279.41 g/mol
LogP1.75
Rot. Bonds2

About (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one

(2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one (PubChem CID 100832897) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one
PubChem CID100832897
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name(2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C\C(=O)N1CCN(C2=NC[C@@H](C)S2)CC1
InChIInChI=1S/C14H21N3OS/c1-3-4-5-6-13(18)16-7-9-17(10-8-16)14-15-11-12(2)19-14/h3-6,12H,7-11H2,1-2H3/b4-3+,6-5-/t12-/m1/s1
InChIKeyJFAAYJJBLJHMJY-WBOWPWJFSA-N
XLogP1.75
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one (CID 100832897) is (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=C\C(=O)N1CCN(C2=NC[C@@H](C)S2)CC1.
What is the InChIKey of (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is JFAAYJJBLJHMJY-WBOWPWJFSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-4-5-6-13(18)16-7-9-17(10-8-16)14-15-11-12(2)19-14/h3-6,12H,7-11H2,1-2H3/b4-3+,6-5-/t12-/m1/s1.
What are the key properties of (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one?
(2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 279.41 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 100832897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).