2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

C26H29N7O6S — CID 139897191

IUPAC2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(o4)CNNC5)C(CC(=O)N4CCOCC4)C3)cc2c1
InChIInChI=1S/C26H29N7O6S/c1-2-17-3-4-20-18(11-17)12-23(29-20)40(36,37)32-5-6-33(19(16-32)13-24(34)31-7-9-38-10-8-31)26(35)25-30-21-14-27-28-15-22(21)39-25/h1,3-4,11-12,19,27-29H,5-10,13-16H2
InChIKeyNGDVNDMGRSGNSG-UHFFFAOYSA-N
MW567.63 g/mol
LogP0.01
Rot. Bonds5

About 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 139897191) has the molecular formula C26H29N7O6S and a molecular weight of 567.63 g/mol. Its IUPAC name is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
PubChem CID139897191
Molecular FormulaC26H29N7O6S
Molecular Weight567.63 g/mol
Exact Mass567.19
IUPAC Name2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(o4)CNNC5)C(CC(=O)N4CCOCC4)C3)cc2c1
InChIInChI=1S/C26H29N7O6S/c1-2-17-3-4-20-18(11-17)12-23(29-20)40(36,37)32-5-6-33(19(16-32)13-24(34)31-7-9-38-10-8-31)26(35)25-30-21-14-27-28-15-22(21)39-25/h1,3-4,11-12,19,27-29H,5-10,13-16H2
InChIKeyNGDVNDMGRSGNSG-UHFFFAOYSA-N
XLogP0.01
TPSA153.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (CID 139897191) is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(o4)CNNC5)C(CC(=O)N4CCOCC4)C3)cc2c1.
What is the InChIKey of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is NGDVNDMGRSGNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O6S/c1-2-17-3-4-20-18(11-17)12-23(29-20)40(36,37)32-5-6-33(19(16-32)13-24(34)31-7-9-38-10-8-31)26(35)25-30-21-14-27-28-15-22(21)39-25/h1,3-4,11-12,19,27-29H,5-10,13-16H2.
What are the key properties of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 567.63 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 139897191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).