N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide

C23H35N3O2S — CID 170181007

IUPACN-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)=C(S)c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(C)C(C)(C)C)cn1
InChIInChI=1S/C23H35N3O2S/c1-14(2)20(29)18-11-10-17(13-24-18)16(4)25-21(27)19-9-8-12-26(19)22(28)15(3)23(5,6)7/h10-11,13,15-16,19,29H,8-9,12H2,1-7H3,(H,25,27)
InChIKeyVOXIERQSMGICOT-UHFFFAOYSA-N
MW417.62 g/mol
LogP4.61
Rot. Bonds5

About N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide

N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 170181007) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID170181007
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC NameN-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)=C(S)c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(C)C(C)(C)C)cn1
InChIInChI=1S/C23H35N3O2S/c1-14(2)20(29)18-11-10-17(13-24-18)16(4)25-21(27)19-9-8-12-26(19)22(28)15(3)23(5,6)7/h10-11,13,15-16,19,29H,8-9,12H2,1-7H3,(H,25,27)
InChIKeyVOXIERQSMGICOT-UHFFFAOYSA-N
XLogP4.61
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
N-[1-[2-butan-2-yl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 178004597
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996473
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
1-[3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142368884
1-acetyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 86922947
1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785
(2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170955664

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide (CID 170181007) is N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide is CC(C)=C(S)c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(C)C(C)(C)C)cn1.
What is the InChIKey of N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is VOXIERQSMGICOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-14(2)20(29)18-11-10-17(13-24-18)16(4)25-21(27)19-9-8-12-26(19)22(28)15(3)23(5,6)7/h10-11,13,15-16,19,29H,8-9,12H2,1-7H3,(H,25,27).
What are the key properties of N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide?
N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 417.62 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(2-methyl-1-sulfanylprop-1-enyl)-3-pyridinyl]ethyl]-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170181007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).