N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C16H29N3S — CID 106363052

IUPACN-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCCN1CCC(NC2=NC3CCCCC3CS2)CC1
InChIInChI=1S/C16H29N3S/c1-2-9-19-10-7-14(8-11-19)17-16-18-15-6-4-3-5-13(15)12-20-16/h13-15H,2-12H2,1H3,(H,17,18)
InChIKeyWYLDKOBMGDLKLT-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.11
Rot. Bonds3

About N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106363052) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106363052
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCCN1CCC(NC2=NC3CCCCC3CS2)CC1
InChIInChI=1S/C16H29N3S/c1-2-9-19-10-7-14(8-11-19)17-16-18-15-6-4-3-5-13(15)12-20-16/h13-15H,2-12H2,1H3,(H,17,18)
InChIKeyWYLDKOBMGDLKLT-UHFFFAOYSA-N
XLogP3.11
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106363052) is N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CCCN1CCC(NC2=NC3CCCCC3CS2)CC1.
What is the InChIKey of N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is WYLDKOBMGDLKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-2-9-19-10-7-14(8-11-19)17-16-18-15-6-4-3-5-13(15)12-20-16/h13-15H,2-12H2,1H3,(H,17,18).
What are the key properties of N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 295.50 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-propylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106363052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).