N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

C16H31N3OS — CID 103089534

IUPACN-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESCSCCCCN1CCCC(CNC(=O)C2CCCN2)C1
InChIInChI=1S/C16H31N3OS/c1-21-11-3-2-9-19-10-5-6-14(13-19)12-18-16(20)15-7-4-8-17-15/h14-15,17H,2-13H2,1H3,(H,18,20)
InChIKeyXHMFRJAMQOPOII-UHFFFAOYSA-N
MW313.51 g/mol
LogP1.71
Rot. Bonds8

About N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 103089534) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID103089534
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC NameN-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESCSCCCCN1CCCC(CNC(=O)C2CCCN2)C1
InChIInChI=1S/C16H31N3OS/c1-21-11-3-2-9-19-10-5-6-14(13-19)12-18-16(20)15-7-4-8-17-15/h14-15,17H,2-13H2,1H3,(H,18,20)
InChIKeyXHMFRJAMQOPOII-UHFFFAOYSA-N
XLogP1.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-methylpropyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 115556890
N-[[1-[(2-methylcyclopropyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120843147
N-[[1-(oxolan-3-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 115556911
(2S)-N-[(1-ethylpyrrolidin-3-yl)methyl]piperidine-2-carboxamide
CID 113267408
4-fluoro-N-[[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methyl]benzamide
CID 42285901
(2R)-N-(4-methylsulfanylbutyl)piperidine-2-carboxamide
CID 103812003
N-[[1-(3-methylbut-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 115556934
(2R)-N-[[(3R)-1-butanoylpiperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124574195
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120843187
N-[[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 120843136
(2S)-N-[[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124700133
(2R)-N-[(1-ethylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
CID 103814111

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 103089534) is N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is CSCCCCN1CCCC(CNC(=O)C2CCCN2)C1.
What is the InChIKey of N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is XHMFRJAMQOPOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-21-11-3-2-9-19-10-5-6-14(13-19)12-18-16(20)15-7-4-8-17-15/h14-15,17H,2-13H2,1H3,(H,18,20).
What are the key properties of N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 313.51 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylsulfanylbutyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 103089534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).