(3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H28N4O2S — CID 92590874

IUPAC(3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cnccn2)C1
InChIInChI=1S/C25H28N4O2S/c1-3-28(4-2)24(31)25(11-14-29(18-25)23(30)21-17-26-12-13-27-21)16-19-8-5-6-9-20(19)22-10-7-15-32-22/h5-10,12-13,15,17H,3-4,11,14,16,18H2,1-2H3/t25-/m1/s1
InChIKeyMJROEVDSFSGFPW-RUZDIDTESA-N
MW448.59 g/mol
LogP4.15
Rot. Bonds7

About (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92590874) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92590874
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cnccn2)C1
InChIInChI=1S/C25H28N4O2S/c1-3-28(4-2)24(31)25(11-14-29(18-25)23(30)21-17-26-12-13-27-21)16-19-8-5-6-9-20(19)22-10-7-15-32-22/h5-10,12-13,15,17H,3-4,11,14,16,18H2,1-2H3/t25-/m1/s1
InChIKeyMJROEVDSFSGFPW-RUZDIDTESA-N
XLogP4.15
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-yl-1-(pyrazine-2-carbonyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083596
(3S)-N,N-dimethyl-3-[(2-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)piperidine-3-carboxamide
CID 92605059
N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230829
N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230781
(3R)-N-methyl-1-(pyridine-3-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609529
N-methyl-4-[(2-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
CID 129360850
(3S)-N,N-dimethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583430
(3R)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579913
(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579912
(2R)-N,N-dimethyl-4-(pyrazine-2-carbonyl)-2-[(2-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92605758
3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110232781
(3R)-1-(cyclopentanecarbonyl)-N-ethyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592262

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92590874) is (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCN(CC)C(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cnccn2)C1.
What is the InChIKey of (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is MJROEVDSFSGFPW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-3-28(4-2)24(31)25(11-14-29(18-25)23(30)21-17-26-12-13-27-21)16-19-8-5-6-9-20(19)22-10-7-15-32-22/h5-10,12-13,15,17H,3-4,11,14,16,18H2,1-2H3/t25-/m1/s1.
What are the key properties of (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-diethyl-1-(pyrazine-2-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92590874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).