6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one

C27H36N6O2S2 — CID 90941448

IUPAC6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(C2C=C(C)CCC2)CCc2ncsc21.CNC1C(=O)N(C2C=CC2)CCc2ncsc21
InChIInChI=1S/C15H21N3OS.C12H15N3OS/c1-10-4-3-5-11(8-10)18-7-6-12-14(20-9-17-12)13(16-2)15(18)19;1-13-10-11-9(14-7-17-11)5-6-15(12(10)16)8-3-2-4-8/h8-9,11,13,16H,3-7H2,1-2H3;2-3,7-8,10,13H,4-6H2,1H3
InChIKeyZEHOKBWBOABQHL-UHFFFAOYSA-N
MW540.76 g/mol
LogP3.40
Rot. Bonds4

About 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one

6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 90941448) has the molecular formula C27H36N6O2S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID90941448
Molecular FormulaC27H36N6O2S2
Molecular Weight540.76 g/mol
Exact Mass540.23
IUPAC Name6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(C2C=C(C)CCC2)CCc2ncsc21.CNC1C(=O)N(C2C=CC2)CCc2ncsc21
InChIInChI=1S/C15H21N3OS.C12H15N3OS/c1-10-4-3-5-11(8-10)18-7-6-12-14(20-9-17-12)13(16-2)15(18)19;1-13-10-11-9(14-7-17-11)5-6-15(12(10)16)8-3-2-4-8/h8-9,11,13,16H,3-7H2,1-2H3;2-3,7-8,10,13H,4-6H2,1H3
InChIKeyZEHOKBWBOABQHL-UHFFFAOYSA-N
XLogP3.40
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 90941448) is 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(C2C=C(C)CCC2)CCc2ncsc21.CNC1C(=O)N(C2C=CC2)CCc2ncsc21.
What is the InChIKey of 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is ZEHOKBWBOABQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C12H15N3OS/c1-10-4-3-5-11(8-10)18-7-6-12-14(20-9-17-12)13(16-2)15(18)19;1-13-10-11-9(14-7-17-11)5-6-15(12(10)16)8-3-2-4-8/h8-9,11,13,16H,3-7H2,1-2H3;2-3,7-8,10,13H,4-6H2,1H3.
What are the key properties of 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 540.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 90941448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).