2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride

C23H25ClN4O2S — CID 45259331

IUPAC2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIInChI=1S/C23H24N4O2S.ClH/c28-22-17-5-1-2-6-18(17)23(29)27(22)11-4-3-10-25-12-14-26(15-13-25)21-19-8-16-30-20(19)7-9-24-21;/h1-2,5-9,16H,3-4,10-15H2;1H
InChIKeyPXLQKLRYUJTACX-UHFFFAOYSA-N
MW457.00 g/mol
LogP3.92
Rot. Bonds6

About 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride

2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride (PubChem CID 45259331) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride
PubChem CID45259331
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIInChI=1S/C23H24N4O2S.ClH/c28-22-17-5-1-2-6-18(17)23(29)27(22)11-4-3-10-25-12-14-26(15-13-25)21-19-8-16-30-20(19)7-9-24-21;/h1-2,5-9,16H,3-4,10-15H2;1H
InChIKeyPXLQKLRYUJTACX-UHFFFAOYSA-N
XLogP3.92
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride with MolForge

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Related Compounds

4-[2-(4-Isoquinolin-1-ylpiperazin-1-yl)ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 9933975
1,1-Dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride
CID 45259326
1-(4-Pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 3504933
6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 11023903
5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 11121409
4-[4-(4-Thieno[3,2-c]pyridin-4-yl-piperazin-1-yl)-butyl]-thiomorpholine-3,5-dione
CID 13914143
N-(2-amino-1-phenylethyl)-4-(pyridin-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803300
N-(2-amino-1-phenylethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24805272
N-(2-amino-1-phenylethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
CID 24805275
33-Thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione
CID 51352270
1-Pyridin-2-yl-4-{3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanoyl}piperazine
CID 16190678
2-{4-[4-(pyridin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 17456984

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride (CID 45259331) is 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1.
What is the InChIKey of 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is PXLQKLRYUJTACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S.ClH/c28-22-17-5-1-2-6-18(17)23(29)27(22)11-4-3-10-25-12-14-26(15-13-25)21-19-8-16-30-20(19)7-9-24-21;/h1-2,5-9,16H,3-4,10-15H2;1H.
What are the key properties of 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride?
2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 457.00 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 45259331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).