2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide

C13H23N3OS — CID 136993539

IUPAC2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C/N=C1/NC2CCCC2CS1
InChIInChI=1S/C13H23N3OS/c1-13(2,3)16-11(17)7-14-12-15-10-6-4-5-9(10)8-18-12/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNKOXZUSTURRHDF-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.76
Rot. Bonds2

About 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide

2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide (PubChem CID 136993539) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide
PubChem CID136993539
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C/N=C1/NC2CCCC2CS1
InChIInChI=1S/C13H23N3OS/c1-13(2,3)16-11(17)7-14-12-15-10-6-4-5-9(10)8-18-12/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNKOXZUSTURRHDF-UHFFFAOYSA-N
XLogP1.76
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide?
The IUPAC name of 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide (CID 136993539) is 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide.
What is the SMILES notation for 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide?
The canonical SMILES for 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide is CC(C)(C)NC(=O)C/N=C1/NC2CCCC2CS1.
What is the InChIKey of 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide?
The InChIKey is NKOXZUSTURRHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-13(2,3)16-11(17)7-14-12-15-10-6-4-5-9(10)8-18-12/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide?
2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide has a molecular weight of 269.41 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide is sourced from PubChem (CID 136993539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).