N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

C15H18N4OS — CID 77084709

IUPACN-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCc1nc(C(C)N(C)Cc2cccc3nonc23)c(C)s1
InChIInChI=1S/C15H18N4OS/c1-9(14-10(2)21-11(3)16-14)19(4)8-12-6-5-7-13-15(12)18-20-17-13/h5-7,9H,8H2,1-4H3
InChIKeyTXLZVJUTCDSMAD-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.49
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (PubChem CID 77084709) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
PubChem CID77084709
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCc1nc(C(C)N(C)Cc2cccc3nonc23)c(C)s1
InChIInChI=1S/C15H18N4OS/c1-9(14-10(2)21-11(3)16-14)19(4)8-12-6-5-7-13-15(12)18-20-17-13/h5-7,9H,8H2,1-4H3
InChIKeyTXLZVJUTCDSMAD-UHFFFAOYSA-N
XLogP3.49
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (CID 77084709) is N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is Cc1nc(C(C)N(C)Cc2cccc3nonc23)c(C)s1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The InChIKey is TXLZVJUTCDSMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-9(14-10(2)21-11(3)16-14)19(4)8-12-6-5-7-13-15(12)18-20-17-13/h5-7,9H,8H2,1-4H3.
What are the key properties of N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine has a molecular weight of 302.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 77084709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).