N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine

C18H17N5O2S — CID 1242955

IUPACN-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc2c1
InChIInChI=1S/C18H17N5O2S/c1-2-4-16-13(3-1)21-18(26-16)22-17-19-9-23(10-20-17)8-12-5-6-14-15(7-12)25-11-24-14/h1-7H,8-11H2,(H2,19,20,21,22)
InChIKeyPXZBOROYRGKLFJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.81
Rot. Bonds3

About N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine

N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine (PubChem CID 1242955) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine
PubChem CID1242955
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc2c1
InChIInChI=1S/C18H17N5O2S/c1-2-4-16-13(3-1)21-18(26-16)22-17-19-9-23(10-20-17)8-12-5-6-14-15(7-12)25-11-24-14/h1-7H,8-11H2,(H2,19,20,21,22)
InChIKeyPXZBOROYRGKLFJ-UHFFFAOYSA-N
XLogP2.81
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine (CID 1242955) is N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine is c1ccc2sc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc2c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine?
The InChIKey is PXZBOROYRGKLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-2-4-16-13(3-1)21-18(26-16)22-17-19-9-23(10-20-17)8-12-5-6-14-15(7-12)25-11-24-14/h1-7H,8-11H2,(H2,19,20,21,22).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine?
N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine has a molecular weight of 367.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 1242955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).