N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine

C17H22N4OS — CID 50967753

IUPACN'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCc1ccc(CN(CCN(C)C)Cc2cccc3nonc23)s1
InChIInChI=1S/C17H22N4OS/c1-13-7-8-15(23-13)12-21(10-9-20(2)3)11-14-5-4-6-16-17(14)19-22-18-16/h4-8H,9-12H2,1-3H3
InChIKeyVOJYFYUMTJJCMZ-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.16
Rot. Bonds7

About N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine

N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine (PubChem CID 50967753) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
PubChem CID50967753
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCc1ccc(CN(CCN(C)C)Cc2cccc3nonc23)s1
InChIInChI=1S/C17H22N4OS/c1-13-7-8-15(23-13)12-21(10-9-20(2)3)11-14-5-4-6-16-17(14)19-22-18-16/h4-8H,9-12H2,1-3H3
InChIKeyVOJYFYUMTJJCMZ-UHFFFAOYSA-N
XLogP3.16
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.16
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)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine (CID 50967753) is N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine is Cc1ccc(CN(CCN(C)C)Cc2cccc3nonc23)s1.
What is the InChIKey of N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is VOJYFYUMTJJCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-7-8-15(23-13)12-21(10-9-20(2)3)11-14-5-4-6-16-17(14)19-22-18-16/h4-8H,9-12H2,1-3H3.
What are the key properties of N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
N'-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 330.46 g/mol, XLogP of 3.16, 7 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)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 50967753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).