N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide

C37H45N5O2S — CID 101498557

IUPACN-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide
SMILESCSCCN(c1c(Cc2ccccn2)cccc1NC(=O)C(C)(C)C)c1c(Cc2ccccn2)cccc1NC(=O)C(C)(C)C
InChIInChI=1S/C37H45N5O2S/c1-36(2,3)34(43)40-30-18-12-14-26(24-28-16-8-10-20-38-28)32(30)42(22-23-45-7)33-27(25-29-17-9-11-21-39-29)15-13-19-31(33)41-35(44)37(4,5)6/h8-21H,22-25H2,1-7H3,(H,40,43)(H,41,44)
InChIKeyUKCFASFRXFYVQX-UHFFFAOYSA-N
MW623.87 g/mol
LogP8.13
Rot. Bonds11

About N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide

N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 101498557) has the molecular formula C37H45N5O2S and a molecular weight of 623.87 g/mol. Its IUPAC name is N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide
PubChem CID101498557
Molecular FormulaC37H45N5O2S
Molecular Weight623.87 g/mol
Exact Mass623.33
IUPAC NameN-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide
SMILESCSCCN(c1c(Cc2ccccn2)cccc1NC(=O)C(C)(C)C)c1c(Cc2ccccn2)cccc1NC(=O)C(C)(C)C
InChIInChI=1S/C37H45N5O2S/c1-36(2,3)34(43)40-30-18-12-14-26(24-28-16-8-10-20-38-28)32(30)42(22-23-45-7)33-27(25-29-17-9-11-21-39-29)15-13-19-31(33)41-35(44)37(4,5)6/h8-21H,22-25H2,1-7H3,(H,40,43)(H,41,44)
InChIKeyUKCFASFRXFYVQX-UHFFFAOYSA-N
XLogP8.13
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.87
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

2-(2,2-dimethylpropanoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 134110201
2,2-dimethyl-N-[3-(methylsulfanylmethyl)-2-pyridinyl]propanamide
CID 13154241
N-[2-(2-ethyl-3-fluoro-4-pyridinyl)phenyl]-2,2-dimethylpropanamide
CID 11822715
N-[6-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2,2-dimethylpropanamide;lead(2+);dinitrate
CID 139140239
2,2-dimethyl-N-(pyridin-2-ylmethoxy)propanamide
CID 86795436
2-pyridin-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 110696997
3-methyl-3-(methylamino)-1-pyridin-2-ylbutan-2-one
CID 116566539
N-(2-hydroxyphenyl)-2-pyridin-2-ylacetamide
CID 11746373
2,2-dimethyl-N-(2-propan-2-yl-3-pyridinyl)propanamide
CID 178129632
2,2-dimethyl-N-quinolin-8-ylpropanamide;molecular hydrogen
CID 143593011
3-(2,6-diethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 86987284
N-(2-formyl-3-pyridinyl)-2,2-dimethylpropanamide
CID 121217282

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide (CID 101498557) is N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide is CSCCN(c1c(Cc2ccccn2)cccc1NC(=O)C(C)(C)C)c1c(Cc2ccccn2)cccc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is UKCFASFRXFYVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O2S/c1-36(2,3)34(43)40-30-18-12-14-26(24-28-16-8-10-20-38-28)32(30)42(22-23-45-7)33-27(25-29-17-9-11-21-39-29)15-13-19-31(33)41-35(44)37(4,5)6/h8-21H,22-25H2,1-7H3,(H,40,43)(H,41,44).
What are the key properties of N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide?
N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 623.87 g/mol, XLogP of 8.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,2-dimethylpropanoylamino)-N-(2-methylsulfanylethyl)-6-(pyridin-2-ylmethyl)anilino]-3-(pyridin-2-ylmethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 101498557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).