3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride

C22H28BrClN4O2S2 — CID 45259321

IUPAC3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3sc(Br)cc23)CC1
InChIInChI=1S/C22H27BrN4O2S2.ClH/c23-18-15-16-17(30-18)5-8-24-19(16)26-13-11-25(12-14-26)9-3-4-10-27-20(28)22(31-21(27)29)6-1-2-7-22;/h5,8,15H,1-4,6-7,9-14H2;1H
InChIKeyBZPMREASAJYKTR-UHFFFAOYSA-N
MW559.98 g/mol
LogP5.39
Rot. Bonds6

About 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride

3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (PubChem CID 45259321) has the molecular formula C22H28BrClN4O2S2 and a molecular weight of 559.98 g/mol. Its IUPAC name is 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
PubChem CID45259321
Molecular FormulaC22H28BrClN4O2S2
Molecular Weight559.98 g/mol
Exact Mass558.05
IUPAC Name3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3sc(Br)cc23)CC1
InChIInChI=1S/C22H27BrN4O2S2.ClH/c23-18-15-16-17(30-18)5-8-24-19(16)26-13-11-25(12-14-26)9-3-4-10-27-20(28)22(31-21(27)29)6-1-2-7-22;/h5,8,15H,1-4,6-7,9-14H2;1H
InChIKeyBZPMREASAJYKTR-UHFFFAOYSA-N
XLogP5.39
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.98
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The IUPAC name of 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (CID 45259321) is 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is Cl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3sc(Br)cc23)CC1.
What is the InChIKey of 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The InChIKey is BZPMREASAJYKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2S2.ClH/c23-18-15-16-17(30-18)5-8-24-19(16)26-13-11-25(12-14-26)9-3-4-10-27-20(28)22(31-21(27)29)6-1-2-7-22;/h5,8,15H,1-4,6-7,9-14H2;1H.
What are the key properties of 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride has a molecular weight of 559.98 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-bromothieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is sourced from PubChem (CID 45259321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).