2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C16H28N2OS — CID 79490051

IUPAC2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCCC(CC)N(CC(C)C)c1nc2c(s1)C(O)CCC2
InChIInChI=1S/C16H28N2OS/c1-5-12(6-2)18(10-11(3)4)16-17-13-8-7-9-14(19)15(13)20-16/h11-12,14,19H,5-10H2,1-4H3
InChIKeyZMRLFTNYYOBXNW-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.16
Rot. Bonds6

About 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 79490051) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID79490051
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCCC(CC)N(CC(C)C)c1nc2c(s1)C(O)CCC2
InChIInChI=1S/C16H28N2OS/c1-5-12(6-2)18(10-11(3)4)16-17-13-8-7-9-14(19)15(13)20-16/h11-12,14,19H,5-10H2,1-4H3
InChIKeyZMRLFTNYYOBXNW-UHFFFAOYSA-N
XLogP4.16
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 79490051) is 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is CCC(CC)N(CC(C)C)c1nc2c(s1)C(O)CCC2.
What is the InChIKey of 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is ZMRLFTNYYOBXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-5-12(6-2)18(10-11(3)4)16-17-13-8-7-9-14(19)15(13)20-16/h11-12,14,19H,5-10H2,1-4H3.
What are the key properties of 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 296.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl(pentan-3-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 79490051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).