3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide

C20H28N4O2S — CID 33014659

IUPAC3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide
SMILESCc1nc(SCC(=O)N(CCC(N)=O)c2ccccc2)n(CC(C)C)c1C
InChIInChI=1S/C20H28N4O2S/c1-14(2)12-24-16(4)15(3)22-20(24)27-13-19(26)23(11-10-18(21)25)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H2,21,25)
InChIKeyDAQTWYHDPCYJPX-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.16
Rot. Bonds9

About 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide

3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide (PubChem CID 33014659) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide
PubChem CID33014659
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide
SMILESCc1nc(SCC(=O)N(CCC(N)=O)c2ccccc2)n(CC(C)C)c1C
InChIInChI=1S/C20H28N4O2S/c1-14(2)12-24-16(4)15(3)22-20(24)27-13-19(26)23(11-10-18(21)25)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H2,21,25)
InChIKeyDAQTWYHDPCYJPX-UHFFFAOYSA-N
XLogP3.16
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-[2-(1-methylimidazol-2-yl)sulfanylacetyl]anilino)propanamide
CID 27312364
3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320646
3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
CID 55448559
3-(N-[2-(2-chlorophenyl)sulfanylacetyl]anilino)propanamide
CID 27312033
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)-N-methylacetamide
CID 51073014
3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
CID 37284481
3-(N-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320070
N-(2-cyanoethyl)-2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 51329460
N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide
CID 112842751
3-amino-N-(3-amino-3-oxopropyl)-N-phenylpropanamide
CID 119275160
N-(3-amino-3-oxopropyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide
CID 134016225
N-(2-cyanoethyl)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 30037153

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide?
The IUPAC name of 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide (CID 33014659) is 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide is Cc1nc(SCC(=O)N(CCC(N)=O)c2ccccc2)n(CC(C)C)c1C.
What is the InChIKey of 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide?
The InChIKey is DAQTWYHDPCYJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14(2)12-24-16(4)15(3)22-20(24)27-13-19(26)23(11-10-18(21)25)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H2,21,25).
What are the key properties of 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide?
3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide has a molecular weight of 388.54 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide is sourced from PubChem (CID 33014659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).