(3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide

C25H31N3OS — CID 99792793

IUPAC(3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
SMILESCCN(C[C@@H]1CCN(Cc2ccccc2)C1)C(=O)C[C@@H](c1cccs1)n1cccc1
InChIInChI=1S/C25H31N3OS/c1-2-27(20-22-12-15-26(19-22)18-21-9-4-3-5-10-21)25(29)17-23(24-11-8-16-30-24)28-13-6-7-14-28/h3-11,13-14,16,22-23H,2,12,15,17-20H2,1H3/t22-,23+/m1/s1
InChIKeySJTIFQJXXHCDHT-PKTZIBPZSA-N
MW421.61 g/mol
LogP4.90
Rot. Bonds9

About (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide

(3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide (PubChem CID 99792793) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
PubChem CID99792793
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name(3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
SMILESCCN(C[C@@H]1CCN(Cc2ccccc2)C1)C(=O)C[C@@H](c1cccs1)n1cccc1
InChIInChI=1S/C25H31N3OS/c1-2-27(20-22-12-15-26(19-22)18-21-9-4-3-5-10-21)25(29)17-23(24-11-8-16-30-24)28-13-6-7-14-28/h3-11,13-14,16,22-23H,2,12,15,17-20H2,1H3/t22-,23+/m1/s1
InChIKeySJTIFQJXXHCDHT-PKTZIBPZSA-N
XLogP4.90
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethylpropanamide
CID 77143822
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyl-2-methylpropanamide;dihydrochloride
CID 119897569
(2S)-2-amino-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-ethylpropanamide
CID 96553063
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyl-1,5-dimethylpyrrole-2-carboxamide
CID 71989448
4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride
CID 120942638
1-benzyl-3-ethylpyrrolidine
CID 12648208
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N,2-dimethylpropanamide;dihydrochloride
CID 119884933
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyl-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 102558605
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methyl-3-piperidin-4-ylbutanamide
CID 119884980
2-[(1-benzylpyrrolidin-3-yl)methyl-cyclopropylamino]acetic acid
CID 66565012
1-benzyl-N-(1-thiophen-2-ylethyl)pyrrolidin-3-amine
CID 43150704
N-[(1-benzylpyrrolidin-3-yl)methyl]-2-(cyclopropylmethylamino)-N-methylacetamide;dihydrochloride
CID 119884965

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The IUPAC name of (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide (CID 99792793) is (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide is CCN(C[C@@H]1CCN(Cc2ccccc2)C1)C(=O)C[C@@H](c1cccs1)n1cccc1.
What is the InChIKey of (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The InChIKey is SJTIFQJXXHCDHT-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-2-27(20-22-12-15-26(19-22)18-21-9-4-3-5-10-21)25(29)17-23(24-11-8-16-30-24)28-13-6-7-14-28/h3-11,13-14,16,22-23H,2,12,15,17-20H2,1H3/t22-,23+/m1/s1.
What are the key properties of (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
(3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide has a molecular weight of 421.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 99792793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).