N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide

C15H27N3OS — CID 71885574

IUPACN-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
SMILESCN1CCC(NC(=S)N2CCOC3CCCCC32)CC1
InChIInChI=1S/C15H27N3OS/c1-17-8-6-12(7-9-17)16-15(20)18-10-11-19-14-5-3-2-4-13(14)18/h12-14H,2-11H2,1H3,(H,16,20)
InChIKeyHIKKYDUIKONYIQ-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.60
Rot. Bonds1

About N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide

N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide (PubChem CID 71885574) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
PubChem CID71885574
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC NameN-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
SMILESCN1CCC(NC(=S)N2CCOC3CCCCC32)CC1
InChIInChI=1S/C15H27N3OS/c1-17-8-6-12(7-9-17)16-15(20)18-10-11-19-14-5-3-2-4-13(14)18/h12-14H,2-11H2,1H3,(H,16,20)
InChIKeyHIKKYDUIKONYIQ-UHFFFAOYSA-N
XLogP1.60
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide (CID 71885574) is N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide is CN1CCC(NC(=S)N2CCOC3CCCCC32)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide?
The InChIKey is HIKKYDUIKONYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-17-8-6-12(7-9-17)16-15(20)18-10-11-19-14-5-3-2-4-13(14)18/h12-14H,2-11H2,1H3,(H,16,20).
What are the key properties of N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide?
N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide has a molecular weight of 297.47 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide is sourced from PubChem (CID 71885574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).