2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

C16H27N3OS — CID 64977333

IUPAC2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCCNC1CCCc2sc(N(C)C3CCOCC3)nc21
InChIInChI=1S/C16H27N3OS/c1-3-9-17-13-5-4-6-14-15(13)18-16(21-14)19(2)12-7-10-20-11-8-12/h12-13,17H,3-11H2,1-2H3
InChIKeyILYDVBQDLDFILZ-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.14
Rot. Bonds5

About 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977333) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977333
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCCNC1CCCc2sc(N(C)C3CCOCC3)nc21
InChIInChI=1S/C16H27N3OS/c1-3-9-17-13-5-4-6-14-15(13)18-16(21-14)19(2)12-7-10-20-11-8-12/h12-13,17H,3-11H2,1-2H3
InChIKeyILYDVBQDLDFILZ-UHFFFAOYSA-N
XLogP3.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977333) is 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CCCNC1CCCc2sc(N(C)C3CCOCC3)nc21.
What is the InChIKey of 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is ILYDVBQDLDFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-3-9-17-13-5-4-6-14-15(13)18-16(21-14)19(2)12-7-10-20-11-8-12/h12-13,17H,3-11H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 309.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).