2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide

C16H22N2O2S — CID 111543814

IUPAC2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CN1CCC(CO)C1
InChIInChI=1S/C16H22N2O2S/c1-2-9-21-15-6-4-3-5-14(15)17-16(20)11-18-8-7-13(10-18)12-19/h2-6,13,19H,1,7-12H2,(H,17,20)
InChIKeyMFRYNSXLIKHTDM-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.22
Rot. Bonds7

About 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide (PubChem CID 111543814) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
PubChem CID111543814
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CN1CCC(CO)C1
InChIInChI=1S/C16H22N2O2S/c1-2-9-21-15-6-4-3-5-14(15)17-16(20)11-18-8-7-13(10-18)12-19/h2-6,13,19H,1,7-12H2,(H,17,20)
InChIKeyMFRYNSXLIKHTDM-UHFFFAOYSA-N
XLogP2.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopropylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 60595733
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 42939544
2-(4-cyclopentylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 86928063
N-[2-(difluoromethylsulfanyl)phenyl]-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110878848
2-[4-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperazin-1-yl]-N-propylacetamide
CID 18088532
2-[4-(2-phenylethyl)piperazin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 18125341
N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide
CID 55816126
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 111543866
N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 95327640
2-(3-cyclopropyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 39965678
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide (CID 111543814) is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide is C=CCSc1ccccc1NC(=O)CN1CCC(CO)C1.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The InChIKey is MFRYNSXLIKHTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-9-21-15-6-4-3-5-14(15)17-16(20)11-18-8-7-13(10-18)12-19/h2-6,13,19H,1,7-12H2,(H,17,20).
What are the key properties of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide has a molecular weight of 306.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide is sourced from PubChem (CID 111543814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).