2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

C21H26N4O4S — CID 59144993

IUPAC2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccnc1N1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C21H26N4O4S/c1-29-18-8-6-10-22-20(18)24-15-13-23(14-16-24)11-4-5-12-25-21(26)17-7-2-3-9-19(17)30(25,27)28/h2-3,6-10H,4-5,11-16H2,1H3
InChIKeyBQKCIBPYIUFCBP-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.84
Rot. Bonds7

About 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 59144993) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID59144993
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccnc1N1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C21H26N4O4S/c1-29-18-8-6-10-22-20(18)24-15-13-23(14-16-24)11-4-5-12-25-21(26)17-7-2-3-9-19(17)30(25,27)28/h2-3,6-10H,4-5,11-16H2,1H3
InChIKeyBQKCIBPYIUFCBP-UHFFFAOYSA-N
XLogP1.84
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.84
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

1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
CID 19023370
5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
CID 19023463
2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14497329
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11397459
1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 19085872
5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
CID 19023449
2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 134142049
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
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
1-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 176933932

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 59144993) is 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1cccnc1N1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1.
What is the InChIKey of 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is BQKCIBPYIUFCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-29-18-8-6-10-22-20(18)24-15-13-23(14-16-24)11-4-5-12-25-21(26)17-7-2-3-9-19(17)30(25,27)28/h2-3,6-10H,4-5,11-16H2,1H3.
What are the key properties of 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 430.53 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 59144993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).