1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride

C22H25ClN4O3S2 — CID 45259326

IUPAC1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride
SMILESCl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIInChI=1S/C22H24N4O3S2.ClH/c27-22-18-5-1-2-6-20(18)31(28,29)26(22)11-4-3-10-24-12-14-25(15-13-24)21-17-8-16-30-19(17)7-9-23-21;/h1-2,5-9,16H,3-4,10-15H2;1H
InChIKeyMGZBPIHIZOZRPA-UHFFFAOYSA-N
MW493.05 g/mol
LogP3.46
Rot. Bonds6

About 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride

1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride (PubChem CID 45259326) has the molecular formula C22H25ClN4O3S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride.

Molecular Properties

Compound Name1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride
PubChem CID45259326
Molecular FormulaC22H25ClN4O3S2
Molecular Weight493.05 g/mol
Exact Mass492.11
IUPAC Name1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride
SMILESCl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIInChI=1S/C22H24N4O3S2.ClH/c27-22-18-5-1-2-6-20(18)31(28,29)26(22)11-4-3-10-24-12-14-25(15-13-24)21-17-8-16-30-19(17)7-9-23-21;/h1-2,5-9,16H,3-4,10-15H2;1H
InChIKeyMGZBPIHIZOZRPA-UHFFFAOYSA-N
XLogP3.46
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.46
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 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride?
The IUPAC name of 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride (CID 45259326) is 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride.
What is the SMILES notation for 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride?
The canonical SMILES for 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride is Cl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1.
What is the InChIKey of 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride?
The InChIKey is MGZBPIHIZOZRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2.ClH/c27-22-18-5-1-2-6-20(18)31(28,29)26(22)11-4-3-10-24-12-14-25(15-13-24)21-17-8-16-30-19(17)7-9-23-21;/h1-2,5-9,16H,3-4,10-15H2;1H.
What are the key properties of 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride?
1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride has a molecular weight of 493.05 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride is sourced from PubChem (CID 45259326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).