N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide

C23H33N5O2S — CID 24572763

IUPACN-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C23H33N5O2S/c1-17-12-18(2)14-19(13-17)28-7-6-24-22(28)31-16-21(30)27-10-8-26(9-11-27)15-20(29)25-23(3,4)5/h6-7,12-14H,8-11,15-16H2,1-5H3,(H,25,29)
InChIKeyLWUMLJFRFRQJEQ-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.64
Rot. Bonds6

About N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide (PubChem CID 24572763) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
PubChem CID24572763
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC NameN-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C23H33N5O2S/c1-17-12-18(2)14-19(13-17)28-7-6-24-22(28)31-16-21(30)27-10-8-26(9-11-27)15-20(29)25-23(3,4)5/h6-7,12-14H,8-11,15-16H2,1-5H3,(H,25,29)
InChIKeyLWUMLJFRFRQJEQ-UHFFFAOYSA-N
XLogP2.64
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide (CID 24572763) is N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide is Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide?
The InChIKey is LWUMLJFRFRQJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-17-12-18(2)14-19(13-17)28-7-6-24-22(28)31-16-21(30)27-10-8-26(9-11-27)15-20(29)25-23(3,4)5/h6-7,12-14H,8-11,15-16H2,1-5H3,(H,25,29).
What are the key properties of N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide has a molecular weight of 443.62 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 24572763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).