N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide

C22H29N3OS — CID 55412851

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide
SMILESCc1ccc(CN(CCc2ccccc2)CC(=O)NC(C)(C#N)C(C)C)s1
InChIInChI=1S/C22H29N3OS/c1-17(2)22(4,16-23)24-21(26)15-25(14-20-11-10-18(3)27-20)13-12-19-8-6-5-7-9-19/h5-11,17H,12-15H2,1-4H3,(H,24,26)
InChIKeyJMTLLBFKHZFYAT-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.16
Rot. Bonds9

About N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide (PubChem CID 55412851) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide
PubChem CID55412851
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide
SMILESCc1ccc(CN(CCc2ccccc2)CC(=O)NC(C)(C#N)C(C)C)s1
InChIInChI=1S/C22H29N3OS/c1-17(2)22(4,16-23)24-21(26)15-25(14-20-11-10-18(3)27-20)13-12-19-8-6-5-7-9-19/h5-11,17H,12-15H2,1-4H3,(H,24,26)
InChIKeyJMTLLBFKHZFYAT-UHFFFAOYSA-N
XLogP4.16
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide with MolForge

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Related Compounds

2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-N-(propan-2-ylcarbamoyl)acetamide
CID 26651467
2-[bis(furan-2-ylmethyl)amino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 8841518
2-[benzyl(cyclopropyl)amino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 51728153
N-(2-cyano-3-methylbutan-2-yl)-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]acetamide
CID 51199992
N-(2-cyano-3-methylbutan-2-yl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 78752041
N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 47028227
2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 65064587
(2R)-2-(carbamoylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 94797374
N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]acetamide
CID 111490028
2-[(2-bromophenyl)methyl-methylamino]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 78790067
3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 3817134
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 39963780

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide (CID 55412851) is N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide is Cc1ccc(CN(CCc2ccccc2)CC(=O)NC(C)(C#N)C(C)C)s1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide?
The InChIKey is JMTLLBFKHZFYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-17(2)22(4,16-23)24-21(26)15-25(14-20-11-10-18(3)27-20)13-12-19-8-6-5-7-9-19/h5-11,17H,12-15H2,1-4H3,(H,24,26).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide has a molecular weight of 383.56 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 55412851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).