2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide

C25H33NO4S — CID 55707193

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2ccc(C(C)(C)C)cc2)ccc1OCC1CCCO1
InChIInChI=1S/C25H33NO4S/c1-25(2,3)19-8-10-21(11-9-19)31-17-24(27)26-15-18-7-12-22(23(14-18)28-4)30-16-20-6-5-13-29-20/h7-12,14,20H,5-6,13,15-17H2,1-4H3,(H,26,27)
InChIKeyIOTCSKKHLMCVBG-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.96
Rot. Bonds9

About 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide

2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide (PubChem CID 55707193) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
PubChem CID55707193
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2ccc(C(C)(C)C)cc2)ccc1OCC1CCCO1
InChIInChI=1S/C25H33NO4S/c1-25(2,3)19-8-10-21(11-9-19)31-17-24(27)26-15-18-7-12-22(23(14-18)28-4)30-16-20-6-5-13-29-20/h7-12,14,20H,5-6,13,15-17H2,1-4H3,(H,26,27)
InChIKeyIOTCSKKHLMCVBG-UHFFFAOYSA-N
XLogP4.96
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide
CID 55839780
3-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]propanamide
CID 51728001
N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-(2-methoxyphenyl)acetamide
CID 51726174
2-(2-amino-2-oxoethyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 55715976
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
N-[3-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-oxopropyl]furan-2-carboxamide
CID 55707327
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46475593
1-tert-butyl-5-cyclopropyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 55840672
3-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708051
5-bromo-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 55708262
2,5-difluoro-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 42961589

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide (CID 55707193) is 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide is COc1cc(CNC(=O)CSc2ccc(C(C)(C)C)cc2)ccc1OCC1CCCO1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide?
The InChIKey is IOTCSKKHLMCVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-25(2,3)19-8-10-21(11-9-19)31-17-24(27)26-15-18-7-12-22(23(14-18)28-4)30-16-20-6-5-13-29-20/h7-12,14,20H,5-6,13,15-17H2,1-4H3,(H,26,27).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide?
2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide has a molecular weight of 443.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 55707193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).