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

C13H24N4S — CID 106363573

IUPACN-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCN1CCN(NC2=NC3CCCCC3CS2)CC1
InChIInChI=1S/C13H24N4S/c1-16-6-8-17(9-7-16)15-13-14-12-5-3-2-4-11(12)10-18-13/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyYETQHXPRLYZRTN-UHFFFAOYSA-N
MW268.43 g/mol
LogP1.40
Rot. Bonds1

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

N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106363573) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106363573
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC NameN-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCN1CCN(NC2=NC3CCCCC3CS2)CC1
InChIInChI=1S/C13H24N4S/c1-16-6-8-17(9-7-16)15-13-14-12-5-3-2-4-11(12)10-18-13/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyYETQHXPRLYZRTN-UHFFFAOYSA-N
XLogP1.40
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106363573) is N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CN1CCN(NC2=NC3CCCCC3CS2)CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is YETQHXPRLYZRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-16-6-8-17(9-7-16)15-13-14-12-5-3-2-4-11(12)10-18-13/h11-12H,2-10H2,1H3,(H,14,15).
What are the key properties of N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 268.43 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106363573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).