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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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).