N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide

C22H31N3O4S — CID 25324453

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)c1OC
InChIInChI=1S/C22H31N3O4S/c1-15-16(2)25(13-18-9-7-11-29-18)22(23-15)30-14-20(26)24(3)12-17-8-6-10-19(27-4)21(17)28-5/h6,8,10,18H,7,9,11-14H2,1-5H3/t18-/m0/s1
InChIKeySZKGQACEVZSSEH-SFHVURJKSA-N
MW433.57 g/mol
LogP3.45
Rot. Bonds9

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

N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 25324453) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
PubChem CID25324453
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)c1OC
InChIInChI=1S/C22H31N3O4S/c1-15-16(2)25(13-18-9-7-11-29-18)22(23-15)30-14-20(26)24(3)12-17-8-6-10-19(27-4)21(17)28-5/h6,8,10,18H,7,9,11-14H2,1-5H3/t18-/m0/s1
InChIKeySZKGQACEVZSSEH-SFHVURJKSA-N
XLogP3.45
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 25348283
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[4-oxo-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 55856478
N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 41473395
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 4828639
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573689
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573712
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591414
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 4791616
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
1-(2,3-dimethoxyphenyl)-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 25465077
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
CID 24639617

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide (CID 25324453) is N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide is COc1cccc(CN(C)C(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is SZKGQACEVZSSEH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-15-16(2)25(13-18-9-7-11-29-18)22(23-15)30-14-20(26)24(3)12-17-8-6-10-19(27-4)21(17)28-5/h6,8,10,18H,7,9,11-14H2,1-5H3/t18-/m0/s1.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 433.57 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 25324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).