(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide

C18H27N3O2S — CID 95296492

IUPAC(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)CSc1ccccc1
InChIInChI=1S/C18H27N3O2S/c1-20(2)18(23)16-10-6-12-21(16)13-7-11-19-17(22)14-24-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-14H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeySODATWUKWINJCO-INIZCTEOSA-N
MW349.50 g/mol
LogP1.84
Rot. Bonds8

About (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide

(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 95296492) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide
PubChem CID95296492
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)CSc1ccccc1
InChIInChI=1S/C18H27N3O2S/c1-20(2)18(23)16-10-6-12-21(16)13-7-11-19-17(22)14-24-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-14H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeySODATWUKWINJCO-INIZCTEOSA-N
XLogP1.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[3-[(2-fluorobenzoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 95287372
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565
N-[3-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1H-indole-6-carboxamide
CID 95302588
(2R)-N,N-dimethyl-1-[3-[(4-methylbenzoyl)amino]propyl]pyrrolidine-2-carboxamide
CID 95303248
(2R)-1-[3-[(4-chlorobenzoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 52860378
(2R)-N,N-dimethyl-1-[3-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 95338435
(2R)-N,N-dimethyl-1-[3-[[(Z)-3-pyridin-2-ylprop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 98481387
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
N,N-dimethyl-1-[3-(prop-2-enoylamino)propyl]pyrrolidine-2-carboxamide
CID 146106973
2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 39082370
1-[3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111583897
1-[3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111636700

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide (CID 95296492) is (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)CSc1ccccc1.
What is the InChIKey of (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is SODATWUKWINJCO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-20(2)18(23)16-10-6-12-21(16)13-7-11-19-17(22)14-24-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-14H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide?
(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95296492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).