2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione

C18H22N4O3S — CID 88718547

IUPAC2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione
SMILESO=C1NC(CCCCN2CCN(c3noc4ccccc34)CC2)SC1=O
InChIInChI=1S/C18H22N4O3S/c23-17-18(24)26-15(19-17)7-3-4-8-21-9-11-22(12-10-21)16-13-5-1-2-6-14(13)25-20-16/h1-2,5-6,15H,3-4,7-12H2,(H,19,23)
InChIKeySLXMJWZZUQSLBH-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.84
Rot. Bonds6

About 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione

2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione (PubChem CID 88718547) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione
PubChem CID88718547
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione
SMILESO=C1NC(CCCCN2CCN(c3noc4ccccc34)CC2)SC1=O
InChIInChI=1S/C18H22N4O3S/c23-17-18(24)26-15(19-17)7-3-4-8-21-9-11-22(12-10-21)16-13-5-1-2-6-14(13)25-20-16/h1-2,5-6,15H,3-4,7-12H2,(H,19,23)
InChIKeySLXMJWZZUQSLBH-UHFFFAOYSA-N
XLogP1.84
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione?
The IUPAC name of 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione (CID 88718547) is 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione.
What is the SMILES notation for 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione?
The canonical SMILES for 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione is O=C1NC(CCCCN2CCN(c3noc4ccccc34)CC2)SC1=O.
What is the InChIKey of 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione?
The InChIKey is SLXMJWZZUQSLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-17-18(24)26-15(19-17)7-3-4-8-21-9-11-22(12-10-21)16-13-5-1-2-6-14(13)25-20-16/h1-2,5-6,15H,3-4,7-12H2,(H,19,23).
What are the key properties of 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione?
2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione has a molecular weight of 374.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione is sourced from PubChem (CID 88718547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).