N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide

C20H23N3O2S — CID 70739524

IUPACN-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)CSc2ccccn2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H23N3O2S/c1-14-6-8-16(9-7-14)17-11-23(12-18(17)22-15(2)24)20(25)13-26-19-5-3-4-10-21-19/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyDMZITKOJCPWJBT-ZWKOTPCHSA-N
MW369.49 g/mol
LogP2.61
Rot. Bonds5

About N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide (PubChem CID 70739524) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide
PubChem CID70739524
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)CSc2ccccn2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H23N3O2S/c1-14-6-8-16(9-7-14)17-11-23(12-18(17)22-15(2)24)20(25)13-26-19-5-3-4-10-21-19/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyDMZITKOJCPWJBT-ZWKOTPCHSA-N
XLogP2.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70711883
N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70735467
N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70776145
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide
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(3S,4R)-3-acetamido-N-cyclohexyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70753721
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CID 164631404
N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70771739
N-[1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 78086979
N-[4-(4-methoxyphenyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 78087482
N-[(3R,4S)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]acetamide
CID 72917936
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide (CID 70739524) is N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(C(=O)CSc2ccccn2)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide?
The InChIKey is DMZITKOJCPWJBT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-6-8-16(9-7-14)17-11-23(12-18(17)22-15(2)24)20(25)13-26-19-5-3-4-10-21-19/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70739524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).