2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide

C18H27N3O3S — CID 3349551

IUPAC2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1ccc(SCC(NC(C)=O)C(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C18H27N3O3S/c1-14(22)20-17(13-25-16-7-5-15(24-2)6-8-16)18(23)19-9-12-21-10-3-4-11-21/h5-8,17H,3-4,9-13H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyISHUAZPOKVABII-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.50
Rot. Bonds9

About 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide

2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 3349551) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID3349551
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1ccc(SCC(NC(C)=O)C(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C18H27N3O3S/c1-14(22)20-17(13-25-16-7-5-15(24-2)6-8-16)18(23)19-9-12-21-10-3-4-11-21/h5-8,17H,3-4,9-13H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyISHUAZPOKVABII-UHFFFAOYSA-N
XLogP1.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 4238545
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CID 46772645
2-(4-methoxyphenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)propanamide
CID 132760895
N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 3558958
2-(3-methoxyanilino)-N-(2-piperidin-1-ylethyl)butanamide
CID 46985963
N-[2-(4-methoxyphenyl)sulfanyl-1-phenylethyl]acetamide
CID 15686336
2-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 110316912
2-acetamido-N-cyclopentyl-3-(4-phenoxyphenyl)sulfanylpropanamide
CID 3275959
2-acetamido-N-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 3306259
2-acetamido-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 4282411
N-[1-oxo-3-(4-phenylmethoxyphenyl)sulfanyl-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3923340
N-[1-(azepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4286432

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 3349551) is 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1ccc(SCC(NC(C)=O)C(=O)NCCN2CCCC2)cc1.
What is the InChIKey of 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is ISHUAZPOKVABII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-14(22)20-17(13-25-16-7-5-15(24-2)6-8-16)18(23)19-9-12-21-10-3-4-11-21/h5-8,17H,3-4,9-13H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 365.50 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 3349551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).