2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one

C16H25N5OS — CID 14856172

IUPAC2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one
SMILESCC1SCC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H25N5OS/c1-14-21(15(22)13-23-14)8-3-2-7-19-9-11-20(12-10-19)16-17-5-4-6-18-16/h4-6,14H,2-3,7-13H2,1H3
InChIKeyVMPXRJJAAPLNPZ-UHFFFAOYSA-N
MW335.48 g/mol
LogP1.30
Rot. Bonds6

About 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one

2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one (PubChem CID 14856172) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one
PubChem CID14856172
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one
SMILESCC1SCC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H25N5OS/c1-14-21(15(22)13-23-14)8-3-2-7-19-9-11-20(12-10-19)16-17-5-4-6-18-16/h4-6,14H,2-3,7-13H2,1H3
InChIKeyVMPXRJJAAPLNPZ-UHFFFAOYSA-N
XLogP1.30
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
CID 57319061
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156373
1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one
CID 19881044
N,2-dimethyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]propanamide
CID 14622622
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one (CID 14856172) is 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one is CC1SCC(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one?
The InChIKey is VMPXRJJAAPLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-14-21(15(22)13-23-14)8-3-2-7-19-9-11-20(12-10-19)16-17-5-4-6-18-16/h4-6,14H,2-3,7-13H2,1H3.
What are the key properties of 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one?
2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one has a molecular weight of 335.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 14856172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).