2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one

C18H24N4O4S2 — CID 22515346

IUPAC2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCN1C(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)=CC(c2cccs2)=NS1(=O)=O
InChIInChI=1S/C18H24N4O4S2/c1-18(2,3)17(24)22-9-7-21(8-10-22)16(23)14-12-13(15-6-5-11-27-15)19-28(25,26)20(14)4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyQBJUVEAIEFHALQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.33
Rot. Bonds2

About 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 22515346) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID22515346
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCN1C(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)=CC(c2cccs2)=NS1(=O)=O
InChIInChI=1S/C18H24N4O4S2/c1-18(2,3)17(24)22-9-7-21(8-10-22)16(23)14-12-13(15-6-5-11-27-15)19-28(25,26)20(14)4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyQBJUVEAIEFHALQ-UHFFFAOYSA-N
XLogP1.33
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one (CID 22515346) is 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one is CN1C(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)=CC(c2cccs2)=NS1(=O)=O.
What is the InChIKey of 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is QBJUVEAIEFHALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-18(2,3)17(24)22-9-7-21(8-10-22)16(23)14-12-13(15-6-5-11-27-15)19-28(25,26)20(14)4/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 424.55 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 22515346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).