3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide

C15H27N3OS — CID 136747288

IUPAC3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C15H27N3OS/c1-15(2,3)18-13(19)8-9-16-14-17-12-7-5-4-6-11(12)10-20-14/h11-12H,4-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyUXDZOEILKYJNQJ-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.54
Rot. Bonds3

About 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide

3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide (PubChem CID 136747288) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide
PubChem CID136747288
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C15H27N3OS/c1-15(2,3)18-13(19)8-9-16-14-17-12-7-5-4-6-11(12)10-20-14/h11-12H,4-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyUXDZOEILKYJNQJ-UHFFFAOYSA-N
XLogP2.54
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.54
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 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide?
The IUPAC name of 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide (CID 136747288) is 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide.
What is the SMILES notation for 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide?
The canonical SMILES for 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide is CC(C)(C)NC(=O)CC/N=C1/NC2CCCCC2CS1.
What is the InChIKey of 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide?
The InChIKey is UXDZOEILKYJNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-15(2,3)18-13(19)8-9-16-14-17-12-7-5-4-6-11(12)10-20-14/h11-12H,4-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide?
3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide has a molecular weight of 297.47 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide is sourced from PubChem (CID 136747288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).