N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide

C17H24N2O2S — CID 119328941

IUPACN-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(CSC2CCOCC2)c1)C1CCCN1
InChIInChI=1S/C17H24N2O2S/c20-17(16-5-2-8-18-16)19-14-4-1-3-13(11-14)12-22-15-6-9-21-10-7-15/h1,3-4,11,15-16,18H,2,5-10,12H2,(H,19,20)
InChIKeyYDPUWHGWTFFCJN-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.79
Rot. Bonds5

About N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 119328941) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID119328941
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(CSC2CCOCC2)c1)C1CCCN1
InChIInChI=1S/C17H24N2O2S/c20-17(16-5-2-8-18-16)19-14-4-1-3-13(11-14)12-22-15-6-9-21-10-7-15/h1,3-4,11,15-16,18H,2,5-10,12H2,(H,19,20)
InChIKeyYDPUWHGWTFFCJN-UHFFFAOYSA-N
XLogP2.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(piperidine-2-carbonylamino)phenyl]acetic acid
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N-(3-aminophenyl)pyrrolidine-2-carboxamide
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N-[3-(diethylaminomethyl)phenyl]pyrrolidine-2-carboxamide
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2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
(2R)-N-[3-(methoxymethyl)phenyl]piperidine-2-carboxamide
CID 103808988
N-[3-(cyclohexyloxymethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
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N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-2-carboxamide
CID 119283247
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
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CID 22691460

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide (CID 119328941) is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1cccc(CSC2CCOCC2)c1)C1CCCN1.
What is the InChIKey of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is YDPUWHGWTFFCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c20-17(16-5-2-8-18-16)19-14-4-1-3-13(11-14)12-22-15-6-9-21-10-7-15/h1,3-4,11,15-16,18H,2,5-10,12H2,(H,19,20).
What are the key properties of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide?
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 119328941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).