5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one

C20H25N3OS — CID 1345954

IUPAC5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCc1cccc(N2CCN(C3=NC(=O)C(=C4CCCCC4)S3)CC2)c1
InChIInChI=1S/C20H25N3OS/c1-15-6-5-9-17(14-15)22-10-12-23(13-11-22)20-21-19(24)18(25-20)16-7-3-2-4-8-16/h5-6,9,14H,2-4,7-8,10-13H2,1H3
InChIKeyKBTLXVASGKDGNL-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.96
Rot. Bonds1

About 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one

5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 1345954) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID1345954
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCc1cccc(N2CCN(C3=NC(=O)C(=C4CCCCC4)S3)CC2)c1
InChIInChI=1S/C20H25N3OS/c1-15-6-5-9-17(14-15)22-10-12-23(13-11-22)20-21-19(24)18(25-20)16-7-3-2-4-8-16/h5-6,9,14H,2-4,7-8,10-13H2,1H3
InChIKeyKBTLXVASGKDGNL-UHFFFAOYSA-N
XLogP3.96
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-Dimethylamino-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 715217
6-hydroxy-3-(4-methylphenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135541177
(2Z,5Z)-5-benzylidene-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1592196
7-(3,4-dihydro-2H-quinolin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4233844
5,5-Dimethyl-3-[4-(4-m-tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10642355
3-[4-(4-m-Tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10759099
(Z,Z)-5-(4-Dimethylamino-benzylidene)-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46236930
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-prop-1-en-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009185
5-[4-(Dimethylamino)benzylidene]-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 135403926
5-[[4-(Dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135498174
2-(4-(3-chloro-4-methylphenyl)piperazin-1-yl)-5-(propan-2-ylidene)thiazol-4(5H)-one
CID 885232
(5Z)-3-allyl-2-allylimino-5-[4-(dimethylamino)benzylidene]thiazolidin-4-one
CID 1978270

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 1345954) is 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is Cc1cccc(N2CCN(C3=NC(=O)C(=C4CCCCC4)S3)CC2)c1.
What is the InChIKey of 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is KBTLXVASGKDGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-15-6-5-9-17(14-15)22-10-12-23(13-11-22)20-21-19(24)18(25-20)16-7-3-2-4-8-16/h5-6,9,14H,2-4,7-8,10-13H2,1H3.
What are the key properties of 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?
5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 355.51 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 1345954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).