N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine

C15H20N2O3S — CID 165433302

IUPACN-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine
SMILESCCOc1cccc2sc(N(C)CC3COCCO3)nc12
InChIInChI=1S/C15H20N2O3S/c1-3-19-12-5-4-6-13-14(12)16-15(21-13)17(2)9-11-10-18-7-8-20-11/h4-6,11H,3,7-10H2,1-2H3
InChIKeyFLQGQCWRXULEID-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.55
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine

N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 165433302) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine
PubChem CID165433302
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine
SMILESCCOc1cccc2sc(N(C)CC3COCCO3)nc12
InChIInChI=1S/C15H20N2O3S/c1-3-19-12-5-4-6-13-14(12)16-15(21-13)17(2)9-11-10-18-7-8-20-11/h4-6,11H,3,7-10H2,1-2H3
InChIKeyFLQGQCWRXULEID-UHFFFAOYSA-N
XLogP2.55
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine (CID 165433302) is N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine is CCOc1cccc2sc(N(C)CC3COCCO3)nc12.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is FLQGQCWRXULEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-19-12-5-4-6-13-14(12)16-15(21-13)17(2)9-11-10-18-7-8-20-11/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine?
N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 308.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 165433302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).