2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C17H20BrN3O2S — CID 40656871

IUPAC2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H20BrN3O2S/c1-21-15(12-4-6-13(18)7-5-12)10-20-17(21)24-11-16(22)19-9-14-3-2-8-23-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyQNLLOWLMEBLDBG-AWEZNQCLSA-N
MW410.34 g/mol
LogP3.24
Rot. Bonds6

About 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 40656871) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID40656871
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H20BrN3O2S/c1-21-15(12-4-6-13(18)7-5-12)10-20-17(21)24-11-16(22)19-9-14-3-2-8-23-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyQNLLOWLMEBLDBG-AWEZNQCLSA-N
XLogP3.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 40656871) is 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cn1c(-c2ccc(Br)cc2)cnc1SCC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is QNLLOWLMEBLDBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-21-15(12-4-6-13(18)7-5-12)10-20-17(21)24-11-16(22)19-9-14-3-2-8-23-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 410.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40656871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).