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

C20H25N5O3S — CID 19023463

IUPAC5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
SMILESCc1ccc2c(c1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)S2(=O)=O
InChIInChI=1S/C20H25N5O3S/c1-16-5-6-18-17(15-16)19(26)25(29(18,27)28)10-3-2-9-23-11-13-24(14-12-23)20-21-7-4-8-22-20/h4-8,15H,2-3,9-14H2,1H3
InChIKeyKPJZTFDRWHPYNN-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.53
Rot. Bonds6

About 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one

5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one (PubChem CID 19023463) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
PubChem CID19023463
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
SMILESCc1ccc2c(c1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)S2(=O)=O
InChIInChI=1S/C20H25N5O3S/c1-16-5-6-18-17(15-16)19(26)25(29(18,27)28)10-3-2-9-23-11-13-24(14-12-23)20-21-7-4-8-22-20/h4-8,15H,2-3,9-14H2,1H3
InChIKeyKPJZTFDRWHPYNN-UHFFFAOYSA-N
XLogP1.53
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
CID 19023449
1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
CID 19023370
N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
CID 19779618
N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
CID 67842578
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59144993
7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one
CID 19023460
3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
CID 18327958
3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327957
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127975
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one?
The IUPAC name of 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one (CID 19023463) is 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one is Cc1ccc2c(c1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)S2(=O)=O.
What is the InChIKey of 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one?
The InChIKey is KPJZTFDRWHPYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-16-5-6-18-17(15-16)19(26)25(29(18,27)28)10-3-2-9-23-11-13-24(14-12-23)20-21-7-4-8-22-20/h4-8,15H,2-3,9-14H2,1H3.
What are the key properties of 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one?
5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one has a molecular weight of 415.52 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 19023463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).