2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide

C25H31N3OS — CID 69445898

IUPAC2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-c2c(CC(=O)NCc3cccs3)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C25H31N3OS/c1-16(2)12-23-22(14-26)25(19-9-7-17(3)8-10-19)21(18(4)28-23)13-24(29)27-15-20-6-5-11-30-20/h5-11,16H,12-15,26H2,1-4H3,(H,27,29)
InChIKeyLHPSQHUDAOYXJO-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.94
Rot. Bonds8

About 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide

2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 69445898) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID69445898
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-c2c(CC(=O)NCc3cccs3)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C25H31N3OS/c1-16(2)12-23-22(14-26)25(19-9-7-17(3)8-10-19)21(18(4)28-23)13-24(29)27-15-20-6-5-11-30-20/h5-11,16H,12-15,26H2,1-4H3,(H,27,29)
InChIKeyLHPSQHUDAOYXJO-UHFFFAOYSA-N
XLogP4.94
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride
CID 174497480
4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
CID 69446088
[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid
CID 68916260
4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid
CID 174497425
[5-(carbamoylamino)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69446209
N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 16866683
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 69443335
3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride
CID 142756071
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 135956418
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
CID 142756096
[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69448861

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide (CID 69445898) is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(-c2c(CC(=O)NCc3cccs3)c(C)nc(CC(C)C)c2CN)cc1.
What is the InChIKey of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LHPSQHUDAOYXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-16(2)12-23-22(14-26)25(19-9-7-17(3)8-10-19)21(18(4)28-23)13-24(29)27-15-20-6-5-11-30-20/h5-11,16H,12-15,26H2,1-4H3,(H,27,29).
What are the key properties of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 421.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 69445898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).