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]-1-morpholin-4-ylethanone

C28H34N6O5S3 — CID 22710943

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]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SC(C)N5C)C(CC(=O)N4CCOCC4)C3)sc2c1
InChIInChI=1S/C28H34N6O5S3/c1-4-20-5-6-21-16-26(41-24(21)15-20)42(37,38)32-9-10-33(22(18-32)17-25(35)31-11-13-39-14-12-31)28(36)34-8-7-23-27(29-34)40-19(2)30(23)3/h1,5-6,15-16,19,22,29H,7-14,17-18H2,2-3H3
InChIKeyMOUAPCMIRCLKCP-UHFFFAOYSA-N
MW630.82 g/mol
LogP2.33
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]-1-morpholin-4-ylethanone

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]-1-morpholin-4-ylethanone (PubChem CID 22710943) has the molecular formula C28H34N6O5S3 and a molecular weight of 630.82 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]-1-morpholin-4-ylethanone.

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]-1-morpholin-4-ylethanone
PubChem CID22710943
Molecular FormulaC28H34N6O5S3
Molecular Weight630.82 g/mol
Exact Mass630.18
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]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SC(C)N5C)C(CC(=O)N4CCOCC4)C3)sc2c1
InChIInChI=1S/C28H34N6O5S3/c1-4-20-5-6-21-16-26(41-24(21)15-20)42(37,38)32-9-10-33(22(18-32)17-25(35)31-11-13-39-14-12-31)28(36)34-8-7-23-27(29-34)40-19(2)30(23)3/h1,5-6,15-16,19,22,29H,7-14,17-18H2,2-3H3
InChIKeyMOUAPCMIRCLKCP-UHFFFAOYSA-N
XLogP2.33
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.82
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]-1-morpholin-4-ylethanone with MolForge

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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]-1-morpholin-4-ylethanone?
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]-1-morpholin-4-ylethanone (CID 22710943) 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]-1-morpholin-4-ylethanone.
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]-1-morpholin-4-ylethanone?
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]-1-morpholin-4-ylethanone is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)SC(C)N5C)C(CC(=O)N4CCOCC4)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]-1-morpholin-4-ylethanone?
The InChIKey is MOUAPCMIRCLKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S3/c1-4-20-5-6-21-16-26(41-24(21)15-20)42(37,38)32-9-10-33(22(18-32)17-25(35)31-11-13-39-14-12-31)28(36)34-8-7-23-27(29-34)40-19(2)30(23)3/h1,5-6,15-16,19,22,29H,7-14,17-18H2,2-3H3.
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]-1-morpholin-4-ylethanone?
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]-1-morpholin-4-ylethanone has a molecular weight of 630.82 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-morpholin-4-ylethanone is sourced from PubChem (CID 22710943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).