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

C23H31ClN4O2S2 — CID 45259330

IUPAC3-[4-[4-(2-methylthieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2s1.Cl
InChIInChI=1S/C23H30N4O2S2.ClH/c1-17-16-18-19(30-17)6-9-24-20(18)26-14-12-25(13-15-26)10-4-5-11-27-21(28)23(31-22(27)29)7-2-3-8-23;/h6,9,16H,2-5,7-8,10-15H2,1H3;1H
InChIKeyKJBBTCXOIIPIRR-UHFFFAOYSA-N
MW495.11 g/mol
LogP4.94
Rot. Bonds6

About 3-[4-[4-(2-methylthieno[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-methylthieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (PubChem CID 45259330) has the molecular formula C23H31ClN4O2S2 and a molecular weight of 495.11 g/mol. Its IUPAC name is 3-[4-[4-(2-methylthieno[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-methylthieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
PubChem CID45259330
Molecular FormulaC23H31ClN4O2S2
Molecular Weight495.11 g/mol
Exact Mass494.16
IUPAC Name3-[4-[4-(2-methylthieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2s1.Cl
InChIInChI=1S/C23H30N4O2S2.ClH/c1-17-16-18-19(30-17)6-9-24-20(18)26-14-12-25(13-15-26)10-4-5-11-27-21(28)23(31-22(27)29)7-2-3-8-23;/h6,9,16H,2-5,7-8,10-15H2,1H3;1H
InChIKeyKJBBTCXOIIPIRR-UHFFFAOYSA-N
XLogP4.94
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.11
LogP ≤ 54.94
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-methylthieno[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-methylthieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (CID 45259330) is 3-[4-[4-(2-methylthieno[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-methylthieno[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-methylthieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is Cc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2s1.Cl.
What is the InChIKey of 3-[4-[4-(2-methylthieno[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The InChIKey is KJBBTCXOIIPIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2.ClH/c1-17-16-18-19(30-17)6-9-24-20(18)26-14-12-25(13-15-26)10-4-5-11-27-21(28)23(31-22(27)29)7-2-3-8-23;/h6,9,16H,2-5,7-8,10-15H2,1H3;1H.
What are the key properties of 3-[4-[4-(2-methylthieno[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-methylthieno[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 495.11 g/mol, XLogP of 4.94, 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-methylthieno[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 45259330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).