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

C26H32N6O4S3 — CID 22709931

IUPAC2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SC(C)N5C)C(CC(=O)N(C)C)C3)sc2c1
InChIInChI=1S/C26H32N6O4S3/c1-6-18-7-8-19-14-24(38-22(19)13-18)39(35,36)30-11-12-31(20(16-30)15-23(33)28(3)4)26(34)32-10-9-21-25(27-32)37-17(2)29(21)5/h1,7-8,13-14,17,20,27H,9-12,15-16H2,2-5H3
InChIKeyBIOREIQHPJCZDW-UHFFFAOYSA-N
MW588.78 g/mol
LogP2.56
Rot. Bonds4

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

2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide (PubChem CID 22709931) has the molecular formula C26H32N6O4S3 and a molecular weight of 588.78 g/mol. Its IUPAC name is 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
PubChem CID22709931
Molecular FormulaC26H32N6O4S3
Molecular Weight588.78 g/mol
Exact Mass588.16
IUPAC Name2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SC(C)N5C)C(CC(=O)N(C)C)C3)sc2c1
InChIInChI=1S/C26H32N6O4S3/c1-6-18-7-8-19-14-24(38-22(19)13-18)39(35,36)30-11-12-31(20(16-30)15-23(33)28(3)4)26(34)32-10-9-21-25(27-32)37-17(2)29(21)5/h1,7-8,13-14,17,20,27H,9-12,15-16H2,2-5H3
InChIKeyBIOREIQHPJCZDW-UHFFFAOYSA-N
XLogP2.56
TPSA96.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.78
LogP ≤ 52.56
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 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide (CID 22709931) is 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SC(C)N5C)C(CC(=O)N(C)C)C3)sc2c1.
What is the InChIKey of 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The InChIKey is BIOREIQHPJCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S3/c1-6-18-7-8-19-14-24(38-22(19)13-18)39(35,36)30-11-12-31(20(16-30)15-23(33)28(3)4)26(34)32-10-9-21-25(27-32)37-17(2)29(21)5/h1,7-8,13-14,17,20,27H,9-12,15-16H2,2-5H3.
What are the key properties of 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide has a molecular weight of 588.78 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)-4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 22709931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).