N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide

C16H21N3OS — CID 86900806

IUPACN-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESCC(C#N)CSc1ccccc1NC(=O)N1CCC(C)C1
InChIInChI=1S/C16H21N3OS/c1-12-7-8-19(10-12)16(20)18-14-5-3-4-6-15(14)21-11-13(2)9-17/h3-6,12-13H,7-8,10-11H2,1-2H3,(H,18,20)
InChIKeyGXKXGNSQOWSRSV-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.81
Rot. Bonds4

About N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide

N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 86900806) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID86900806
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESCC(C#N)CSc1ccccc1NC(=O)N1CCC(C)C1
InChIInChI=1S/C16H21N3OS/c1-12-7-8-19(10-12)16(20)18-14-5-3-4-6-15(14)21-11-13(2)9-17/h3-6,12-13H,7-8,10-11H2,1-2H3,(H,18,20)
InChIKeyGXKXGNSQOWSRSV-UHFFFAOYSA-N
XLogP3.81
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 95327640
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
CID 124568958
N-[2-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 115581860
(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945547
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538250
1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 95330552
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079849
4-methyl-N-(2-propan-2-ylphenyl)piperidine-1-carboxamide
CID 108987988
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079851
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide
CID 167769199
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide (CID 86900806) is N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide is CC(C#N)CSc1ccccc1NC(=O)N1CCC(C)C1.
What is the InChIKey of N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is GXKXGNSQOWSRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-7-8-19(10-12)16(20)18-14-5-3-4-6-15(14)21-11-13(2)9-17/h3-6,12-13H,7-8,10-11H2,1-2H3,(H,18,20).
What are the key properties of N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide?
N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 86900806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).