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

C18H23N5S — CID 46953718

IUPACN,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
SMILESCN(C)CCN(Cc1cccnc1)Cc1cn[nH]c1-c1cccs1
InChIInChI=1S/C18H23N5S/c1-22(2)8-9-23(13-15-5-3-7-19-11-15)14-16-12-20-21-18(16)17-6-4-10-24-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,20,21)
InChIKeyITSUUKLNQTWOIQ-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.10
Rot. Bonds8

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

N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 46953718) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID46953718
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC NameN,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
SMILESCN(C)CCN(Cc1cccnc1)Cc1cn[nH]c1-c1cccs1
InChIInChI=1S/C18H23N5S/c1-22(2)8-9-23(13-15-5-3-7-19-11-15)14-16-12-20-21-18(16)17-6-4-10-24-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,20,21)
InChIKeyITSUUKLNQTWOIQ-UHFFFAOYSA-N
XLogP3.10
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[[ethyl-[(3S)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
CID 122192019
4-(3-(thiophen-2-yl)-1H-pyrazol-4-yl)quinoline
CID 11054978
2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
CID 53358320
2-[4-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
CID 53358321
2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
CID 53358322
4-Pentyl-N-[2-(5-pyrazin-2-yl-3-thiophen-2-yl-1H-pyrazol-4-yl)-ethyl]-benzenesulfonamide
CID 56666643
2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
CID 56666644
2-[4-[2-[[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
CID 56670055
US10377753, Example 130
CID 124175977
4-[5-(1H-pyrazol-5-yl)-1,3-thiazol-2-yl]pyridine
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N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrazin-2-ylethanamine
CID 16190616
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CID 46989849

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine (CID 46953718) is N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine is CN(C)CCN(Cc1cccnc1)Cc1cn[nH]c1-c1cccs1.
What is the InChIKey of N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is ITSUUKLNQTWOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-22(2)8-9-23(13-15-5-3-7-19-11-15)14-16-12-20-21-18(16)17-6-4-10-24-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,20,21).
What are the key properties of N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine?
N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 341.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 46953718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).