2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

C26H30N6O6S2 — CID 22709932

IUPAC2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OCN5)C(CC(=O)N4CCOCC4)C3)sc2c1
InChIInChI=1S/C26H30N6O6S2/c1-2-18-3-4-19-14-24(39-22(19)13-18)40(35,36)30-7-8-31(20(16-30)15-23(33)29-9-11-37-12-10-29)26(34)32-6-5-21-25(28-32)38-17-27-21/h1,3-4,13-14,20,27-28H,5-12,15-17H2
InChIKeyZSGIRIRNXLKSGW-UHFFFAOYSA-N
MW586.70 g/mol
LogP0.88
Rot. Bonds4

About 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 22709932) has the molecular formula C26H30N6O6S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
PubChem CID22709932
Molecular FormulaC26H30N6O6S2
Molecular Weight586.70 g/mol
Exact Mass586.17
IUPAC Name2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OCN5)C(CC(=O)N4CCOCC4)C3)sc2c1
InChIInChI=1S/C26H30N6O6S2/c1-2-18-3-4-19-14-24(39-22(19)13-18)40(35,36)30-7-8-31(20(16-30)15-23(33)29-9-11-37-12-10-29)26(34)32-6-5-21-25(28-32)38-17-27-21/h1,3-4,13-14,20,27-28H,5-12,15-17H2
InChIKeyZSGIRIRNXLKSGW-UHFFFAOYSA-N
XLogP0.88
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (CID 22709932) is 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OCN5)C(CC(=O)N4CCOCC4)C3)sc2c1.
What is the InChIKey of 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is ZSGIRIRNXLKSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6S2/c1-2-18-3-4-19-14-24(39-22(19)13-18)40(35,36)30-7-8-31(20(16-30)15-23(33)29-9-11-37-12-10-29)26(34)32-6-5-21-25(28-32)38-17-27-21/h1,3-4,13-14,20,27-28H,5-12,15-17H2.
What are the key properties of 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 586.70 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 22709932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).