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

C22H25N7O5S — CID 90817483

IUPAC1-(4,4a,5,6-tetrahydro-3H-[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)N4CCC5NCOC5=N4)C(C(=O)NC)C3)cc2c1
InChIInChI=1S/C22H25N7O5S/c1-3-14-4-5-16-15(10-14)11-19(25-16)35(32,33)27-8-9-28(18(12-27)20(30)23-2)22(31)29-7-6-17-21(26-29)34-13-24-17/h1,4-5,10-11,17-18,24-25H,6-9,12-13H2,2H3,(H,23,30)
InChIKeyINYOVQHGPAKYIL-UHFFFAOYSA-N
MW499.55 g/mol
LogP-0.34
Rot. Bonds3

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

1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide (PubChem CID 90817483) has the molecular formula C22H25N7O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-(4,4a,5,6-tetrahydro-3H-[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-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide
PubChem CID90817483
Molecular FormulaC22H25N7O5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name1-(4,4a,5,6-tetrahydro-3H-[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)N4CCC5NCOC5=N4)C(C(=O)NC)C3)cc2c1
InChIInChI=1S/C22H25N7O5S/c1-3-14-4-5-16-15(10-14)11-19(25-16)35(32,33)27-8-9-28(18(12-27)20(30)23-2)22(31)29-7-6-17-21(26-29)34-13-24-17/h1,4-5,10-11,17-18,24-25H,6-9,12-13H2,2H3,(H,23,30)
InChIKeyINYOVQHGPAKYIL-UHFFFAOYSA-N
XLogP-0.34
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
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-(4,4a,5,6-tetrahydro-3H-[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-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide (CID 90817483) is 1-(4,4a,5,6-tetrahydro-3H-[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-(4,4a,5,6-tetrahydro-3H-[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-(4,4a,5,6-tetrahydro-3H-[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)N4CCC5NCOC5=N4)C(C(=O)NC)C3)cc2c1.
What is the InChIKey of 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is INYOVQHGPAKYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5S/c1-3-14-4-5-16-15(10-14)11-19(25-16)35(32,33)27-8-9-28(18(12-27)20(30)23-2)22(31)29-7-6-17-21(26-29)34-13-24-17/h1,4-5,10-11,17-18,24-25H,6-9,12-13H2,2H3,(H,23,30).
What are the key properties of 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?
1-(4,4a,5,6-tetrahydro-3H-[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 499.55 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4a,5,6-tetrahydro-3H-[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 90817483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).