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

C25H28N6O4S2 — CID 22710691

IUPAC3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OC(C)N5C)C(CCC#N)C3)sc2c1
InChIInChI=1S/C25H28N6O4S2/c1-4-18-7-8-19-15-23(36-22(19)14-18)37(33,34)29-12-13-30(20(16-29)6-5-10-26)25(32)31-11-9-21-24(27-31)35-17(2)28(21)3/h1,7-8,14-15,17,20,27H,5-6,9,11-13,16H2,2-3H3
InChIKeyYHUQVPLHZLTGSU-UHFFFAOYSA-N
MW540.67 g/mol
LogP2.67
Rot. Bonds4

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

3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile (PubChem CID 22710691) has the molecular formula C25H28N6O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
PubChem CID22710691
Molecular FormulaC25H28N6O4S2
Molecular Weight540.67 g/mol
Exact Mass540.16
IUPAC Name3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OC(C)N5C)C(CCC#N)C3)sc2c1
InChIInChI=1S/C25H28N6O4S2/c1-4-18-7-8-19-15-23(36-22(19)14-18)37(33,34)29-12-13-30(20(16-29)6-5-10-26)25(32)31-11-9-21-24(27-31)35-17(2)28(21)3/h1,7-8,14-15,17,20,27H,5-6,9,11-13,16H2,2-3H3
InChIKeyYHUQVPLHZLTGSU-UHFFFAOYSA-N
XLogP2.67
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?
The IUPAC name of 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile (CID 22710691) is 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile.
What is the SMILES notation for 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?
The canonical SMILES for 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OC(C)N5C)C(CCC#N)C3)sc2c1.
What is the InChIKey of 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?
The InChIKey is YHUQVPLHZLTGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S2/c1-4-18-7-8-19-15-23(36-22(19)14-18)37(33,34)29-12-13-30(20(16-29)6-5-10-26)25(32)31-11-9-21-24(27-31)35-17(2)28(21)3/h1,7-8,14-15,17,20,27H,5-6,9,11-13,16H2,2-3H3.
What are the key properties of 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?
3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile has a molecular weight of 540.67 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]propanenitrile is sourced from PubChem (CID 22710691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).