1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide

C24H29N7O5S — CID 91452242

IUPAC1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)N4CCC5C(=N4)OC(C)N5C)C(C(=O)NC)C3)cc2c1
InChIInChI=1S/C24H29N7O5S/c1-5-16-6-7-18-17(12-16)13-21(26-18)37(34,35)29-10-11-30(20(14-29)22(32)25-3)24(33)31-9-8-19-23(27-31)36-15(2)28(19)4/h1,6-7,12-13,15,19-20,26H,8-11,14H2,2-4H3,(H,25,32)
InChIKeyQGVYZIZJANANLP-UHFFFAOYSA-N
MW527.61 g/mol
LogP0.39
Rot. Bonds3

About 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide

1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide (PubChem CID 91452242) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide
PubChem CID91452242
Molecular FormulaC24H29N7O5S
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC Name1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)N4CCC5C(=N4)OC(C)N5C)C(C(=O)NC)C3)cc2c1
InChIInChI=1S/C24H29N7O5S/c1-5-16-6-7-18-17(12-16)13-21(26-18)37(34,35)29-10-11-30(20(14-29)22(32)25-3)24(33)31-9-8-19-23(27-31)36-15(2)28(19)4/h1,6-7,12-13,15,19-20,26H,8-11,14H2,2-4H3,(H,25,32)
InChIKeyQGVYZIZJANANLP-UHFFFAOYSA-N
XLogP0.39
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide (CID 91452242) is 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)N4CCC5C(=N4)OC(C)N5C)C(C(=O)NC)C3)cc2c1.
What is the InChIKey of 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is QGVYZIZJANANLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-5-16-6-7-18-17(12-16)13-21(26-18)37(34,35)29-10-11-30(20(14-29)22(32)25-3)24(33)31-9-8-19-23(27-31)36-15(2)28(19)4/h1,6-7,12-13,15,19-20,26H,8-11,14H2,2-4H3,(H,25,32).
What are the key properties of 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?
1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 91452242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).