3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione

C22H28N4O3S — CID 13320444

IUPAC3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C22H28N4O3S/c27-20-22(9-3-4-10-22)30-21(28)26(20)12-6-5-11-24-13-15-25(16-14-24)19-17-7-1-2-8-18(17)29-23-19/h1-2,7-8H,3-6,9-16H2
InChIKeyACFQQGWJDCVCLT-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.74
Rot. Bonds6

About 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione

3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione (PubChem CID 13320444) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione
PubChem CID13320444
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C22H28N4O3S/c27-20-22(9-3-4-10-22)30-21(28)26(20)12-6-5-11-24-13-15-25(16-14-24)19-17-7-1-2-8-18(17)29-23-19/h1-2,7-8H,3-6,9-16H2
InChIKeyACFQQGWJDCVCLT-UHFFFAOYSA-N
XLogP3.74
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.74
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-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione (CID 13320444) is 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione is O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is ACFQQGWJDCVCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-20-22(9-3-4-10-22)30-21(28)26(20)12-6-5-11-24-13-15-25(16-14-24)19-17-7-1-2-8-18(17)29-23-19/h1-2,7-8H,3-6,9-16H2.
What are the key properties of 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?
3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 428.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 13320444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).