(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

C21H21N3O3S — CID 26407533

IUPAC(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-28-13-19(25)24-12-4-6-17(24)20(26)22-15-10-8-14(9-11-15)21-23-16-5-2-3-7-18(16)27-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyUYFWFMKVWAGZAO-KRWDZBQOSA-N
MW395.48 g/mol
LogP3.79
Rot. Bonds5

About (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 26407533) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID26407533
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-28-13-19(25)24-12-4-6-17(24)20(26)22-15-10-8-14(9-11-15)21-23-16-5-2-3-7-18(16)27-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyUYFWFMKVWAGZAO-KRWDZBQOSA-N
XLogP3.79
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-propanoylpiperidine-2-carboxamide
CID 129380761
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110909635
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 72926983
N-[4-(1,3-benzoxazol-2-yl)phenyl]cyclohexanecarboxamide
CID 777186
(2S)-1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768691
ethyl 4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 24599468
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 53302967
(2R)-N-(4-acetylphenyl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 97427914
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-pent-4-enoylpiperidine-4-carboxamide
CID 45223847
1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 15980722
(2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 70941882

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (CID 26407533) is (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is CSCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is UYFWFMKVWAGZAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-28-13-19(25)24-12-4-6-17(24)20(26)22-15-10-8-14(9-11-15)21-23-16-5-2-3-7-18(16)27-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26407533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).