4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

C23H37N5O6S — CID 21069024

IUPAC4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)CC2)cn1
InChIInChI=1S/C23H37N5O6S/c1-2-3-6-19-17-25-20(18-24-19)27-10-12-28(13-11-27)35(30,31)23(8-15-32-16-9-23)22(29)26-34-21-7-4-5-14-33-21/h17-18,21H,2-16H2,1H3,(H,26,29)
InChIKeyTUKWGKDCHGLWAX-UHFFFAOYSA-N
MW511.65 g/mol
LogP1.39
Rot. Bonds9

About 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (PubChem CID 21069024) has the molecular formula C23H37N5O6S and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
PubChem CID21069024
Molecular FormulaC23H37N5O6S
Molecular Weight511.65 g/mol
Exact Mass511.25
IUPAC Name4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)CC2)cn1
InChIInChI=1S/C23H37N5O6S/c1-2-3-6-19-17-25-20(18-24-19)27-10-12-28(13-11-27)35(30,31)23(8-15-32-16-9-23)22(29)26-34-21-7-4-5-14-33-21/h17-18,21H,2-16H2,1H3,(H,26,29)
InChIKeyTUKWGKDCHGLWAX-UHFFFAOYSA-N
XLogP1.39
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The IUPAC name of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (CID 21069024) is 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The canonical SMILES for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)CC2)cn1.
What is the InChIKey of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The InChIKey is TUKWGKDCHGLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6S/c1-2-3-6-19-17-25-20(18-24-19)27-10-12-28(13-11-27)35(30,31)23(8-15-32-16-9-23)22(29)26-34-21-7-4-5-14-33-21/h17-18,21H,2-16H2,1H3,(H,26,29).
What are the key properties of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is sourced from PubChem (CID 21069024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).