2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide

C26H32N4O4S — CID 68850959

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide
SMILESCOc1ccc(SCC(=O)Nc2ccc(OCCC3CCCN3)c(-c3ccnn3C)c2)cc1OC
InChIInChI=1S/C26H32N4O4S/c1-30-22(10-13-28-30)21-15-19(6-8-23(21)34-14-11-18-5-4-12-27-18)29-26(31)17-35-20-7-9-24(32-2)25(16-20)33-3/h6-10,13,15-16,18,27H,4-5,11-12,14,17H2,1-3H3,(H,29,31)
InChIKeyCMUDATOOBVXWEN-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.36
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide

2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide (PubChem CID 68850959) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide
PubChem CID68850959
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide
SMILESCOc1ccc(SCC(=O)Nc2ccc(OCCC3CCCN3)c(-c3ccnn3C)c2)cc1OC
InChIInChI=1S/C26H32N4O4S/c1-30-22(10-13-28-30)21-15-19(6-8-23(21)34-14-11-18-5-4-12-27-18)29-26(31)17-35-20-7-9-24(32-2)25(16-20)33-3/h6-10,13,15-16,18,27H,4-5,11-12,14,17H2,1-3H3,(H,29,31)
InChIKeyCMUDATOOBVXWEN-UHFFFAOYSA-N
XLogP4.36
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-2-ylethoxy)phenyl]urea
CID 66928082
3-methyl-N-[3-(2-methylpyrazol-3-yl)-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]butanamide
CID 66927809
propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate
CID 69368505
N-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide
CID 66928187
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 69370189
N-(3,4-dimethoxyphenyl)-2-piperidin-2-ylacetamide
CID 43151267
N-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide
CID 66927836
ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate
CID 66927900
2-(3,4-dimethoxyphenyl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 28635923
2-(4-cyanophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 24816340
1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 45486729
2-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-piperidin-3-yloxyphenyl]acetamide
CID 66927967

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide (CID 68850959) is 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide is COc1ccc(SCC(=O)Nc2ccc(OCCC3CCCN3)c(-c3ccnn3C)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide?
The InChIKey is CMUDATOOBVXWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-30-22(10-13-28-30)21-15-19(6-8-23(21)34-14-11-18-5-4-12-27-18)29-26(31)17-35-20-7-9-24(32-2)25(16-20)33-3/h6-10,13,15-16,18,27H,4-5,11-12,14,17H2,1-3H3,(H,29,31).
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide?
2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide has a molecular weight of 496.63 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide is sourced from PubChem (CID 68850959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).