N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride

C21H26ClN3O2S — CID 120749079

IUPACN-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-14(27-18-10-8-17(9-11-18)23-15(2)25)21(26)24-12-19(20(22)13-24)16-6-4-3-5-7-16;/h3-11,14,19-20H,12-13,22H2,1-2H3,(H,23,25);1H/t14?,19-,20+;/m0./s1
InChIKeySCMIKFSAPRTWEX-BYVQANTMSA-N
MW419.98 g/mol
LogP3.50
Rot. Bonds5

About N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride

N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride (PubChem CID 120749079) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride
PubChem CID120749079
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-14(27-18-10-8-17(9-11-18)23-15(2)25)21(26)24-12-19(20(22)13-24)16-6-4-3-5-7-16;/h3-11,14,19-20H,12-13,22H2,1-2H3,(H,23,25);1H/t14?,19-,20+;/m0./s1
InChIKeySCMIKFSAPRTWEX-BYVQANTMSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride with MolForge

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
N-[4-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 42974876
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
CID 120749077
N-[4-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119379764
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide
CID 120760203
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120746328
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
N-[4-[1-[3-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119595041
N-[4-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119562177

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride (CID 120749079) is N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(SC(C)C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride?
The InChIKey is SCMIKFSAPRTWEX-BYVQANTMSA-N. The full InChI is InChI=1S/C21H25N3O2S.ClH/c1-14(27-18-10-8-17(9-11-18)23-15(2)25)21(26)24-12-19(20(22)13-24)16-6-4-3-5-7-16;/h3-11,14,19-20H,12-13,22H2,1-2H3,(H,23,25);1H/t14?,19-,20+;/m0./s1.
What are the key properties of N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride?
N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride is sourced from PubChem (CID 120749079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).