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

C17H28N4S — CID 46986262

IUPACN,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCCCn1ncc(CN(CCN(C)C)Cc2ccsc2)c1C
InChIInChI=1S/C17H28N4S/c1-5-7-21-15(2)17(11-18-21)13-20(9-8-19(3)4)12-16-6-10-22-14-16/h6,10-11,14H,5,7-9,12-13H2,1-4H3
InChIKeyISNFGBJZYRNXJR-UHFFFAOYSA-N
MW320.51 g/mol
LogP3.23
Rot. Bonds9

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

N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (PubChem CID 46986262) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
PubChem CID46986262
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC NameN,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCCCn1ncc(CN(CCN(C)C)Cc2ccsc2)c1C
InChIInChI=1S/C17H28N4S/c1-5-7-21-15(2)17(11-18-21)13-20(9-8-19(3)4)12-16-6-10-22-14-16/h6,10-11,14H,5,7-9,12-13H2,1-4H3
InChIKeyISNFGBJZYRNXJR-UHFFFAOYSA-N
XLogP3.23
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (CID 46986262) is N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is CCCn1ncc(CN(CCN(C)C)Cc2ccsc2)c1C.
What is the InChIKey of N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is ISNFGBJZYRNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-5-7-21-15(2)17(11-18-21)13-20(9-8-19(3)4)12-16-6-10-22-14-16/h6,10-11,14H,5,7-9,12-13H2,1-4H3.
What are the key properties of N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 320.51 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 46986262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).