2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C22H28N4O3S — CID 30035425

IUPAC2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cccc(N3CCCC3=O)c2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C22H28N4O3S/c1-15-16(2)26(13-19-8-5-11-29-19)22(23-15)30-14-20(27)24-17-6-3-7-18(12-17)25-10-4-9-21(25)28/h3,6-7,12,19H,4-5,8-11,13-14H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyXJRRFZHXSLZNSZ-IBGZPJMESA-N
MW428.56 g/mol
LogP3.54
Rot. Bonds7

About 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 30035425) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
PubChem CID30035425
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cccc(N3CCCC3=O)c2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C22H28N4O3S/c1-15-16(2)26(13-19-8-5-11-29-19)22(23-15)30-14-20(27)24-17-6-3-7-18(12-17)25-10-4-9-21(25)28/h3,6-7,12,19H,4-5,8-11,13-14H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyXJRRFZHXSLZNSZ-IBGZPJMESA-N
XLogP3.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 24601704
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17447645
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 42918637
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615
N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 46812874
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 25341684
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 42068373
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 37059324
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 31876581
N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41428431
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 39965765

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 30035425) is 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is Cc1nc(SCC(=O)Nc2cccc(N3CCCC3=O)c2)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is XJRRFZHXSLZNSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-16(2)26(13-19-8-5-11-29-19)22(23-15)30-14-20(27)24-17-6-3-7-18(12-17)25-10-4-9-21(25)28/h3,6-7,12,19H,4-5,8-11,13-14H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 428.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 30035425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).