2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

C26H33ClN6O6S2 — CID 91463893

IUPAC2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESCC1OC2=NN(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CC(=O)N3CCOCC3)CCC2N1C
InChIInChI=1S/C26H33ClN6O6S2/c1-17-29(2)21-5-6-33(28-25(21)39-17)26(35)32-8-7-31(16-20(32)15-23(34)30-9-11-38-12-10-30)41(36,37)24-13-18-3-4-19(27)14-22(18)40-24/h3-4,13-14,17,20-21H,5-12,15-16H2,1-2H3
InChIKeyDHCIRMWYTUTONX-UHFFFAOYSA-N
MW625.17 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 91463893) has the molecular formula C26H33ClN6O6S2 and a molecular weight of 625.17 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
PubChem CID91463893
Molecular FormulaC26H33ClN6O6S2
Molecular Weight625.17 g/mol
Exact Mass624.16
IUPAC Name2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESCC1OC2=NN(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CC(=O)N3CCOCC3)CCC2N1C
InChIInChI=1S/C26H33ClN6O6S2/c1-17-29(2)21-5-6-33(28-25(21)39-17)26(35)32-8-7-31(16-20(32)15-23(34)30-9-11-38-12-10-30)41(36,37)24-13-18-3-4-19(27)14-22(18)40-24/h3-4,13-14,17,20-21H,5-12,15-16H2,1-2H3
InChIKeyDHCIRMWYTUTONX-UHFFFAOYSA-N
XLogP2.29
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (CID 91463893) is 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is CC1OC2=NN(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CC(=O)N3CCOCC3)CCC2N1C.
What is the InChIKey of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is DHCIRMWYTUTONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O6S2/c1-17-29(2)21-5-6-33(28-25(21)39-17)26(35)32-8-7-31(16-20(32)15-23(34)30-9-11-38-12-10-30)41(36,37)24-13-18-3-4-19(27)14-22(18)40-24/h3-4,13-14,17,20-21H,5-12,15-16H2,1-2H3.
What are the key properties of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 625.17 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-3,4,4a,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 91463893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).