[4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone

C23H30N6O4S — CID 5307516

IUPAC[4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIInChI=1S/C23H30N6O4S/c30-23(19-3-5-20(6-4-19)29-9-1-2-18-34(29,31)32)28-12-10-26(11-13-28)21-7-8-22(25-24-21)27-14-16-33-17-15-27/h3-8H,1-2,9-18H2
InChIKeyXIMVMSLMNWMUJA-UHFFFAOYSA-N
MW486.60 g/mol
LogP1.21
Rot. Bonds4

About [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone

[4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 5307516) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID5307516
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name[4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIInChI=1S/C23H30N6O4S/c30-23(19-3-5-20(6-4-19)29-9-1-2-18-34(29,31)32)28-12-10-26(11-13-28)21-7-8-22(25-24-21)27-14-16-33-17-15-27/h3-8H,1-2,9-18H2
InChIKeyXIMVMSLMNWMUJA-UHFFFAOYSA-N
XLogP1.21
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-morpholin-4-ylmethanone
CID 18105399
(4-bromophenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 20867063
(3,4-dichlorophenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 20867062
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18138990
[4-(1,1-dioxothiazinan-2-yl)phenyl]-(3-methylmorpholin-4-yl)methanone
CID 110309760
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122334710
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
CID 110312572
phenyl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121038151
methyl 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxylate
CID 7685654
[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 7499097
1-[4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122336493

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 5307516) is [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone is O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1.
What is the InChIKey of [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is XIMVMSLMNWMUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c30-23(19-3-5-20(6-4-19)29-9-1-2-18-34(29,31)32)28-12-10-26(11-13-28)21-7-8-22(25-24-21)27-14-16-33-17-15-27/h3-8H,1-2,9-18H2.
What are the key properties of [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
[4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 486.60 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 5307516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).