2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole

C20H21N3O3S — CID 86953420

IUPAC2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
SMILESCc1ccc(C2CCCN2CCc2ncc(-c3cccc([N+](=O)[O-])c3)o2)s1
InChIInChI=1S/C20H21N3O3S/c1-14-7-8-19(27-14)17-6-3-10-22(17)11-9-20-21-13-18(26-20)15-4-2-5-16(12-15)23(24)25/h2,4-5,7-8,12-13,17H,3,6,9-11H2,1H3
InChIKeyTVEOEUJEDTWWKL-UHFFFAOYSA-N
MW383.47 g/mol
LogP5.00
Rot. Bonds6

About 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole

2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole (PubChem CID 86953420) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
PubChem CID86953420
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
SMILESCc1ccc(C2CCCN2CCc2ncc(-c3cccc([N+](=O)[O-])c3)o2)s1
InChIInChI=1S/C20H21N3O3S/c1-14-7-8-19(27-14)17-6-3-10-22(17)11-9-20-21-13-18(26-20)15-4-2-5-16(12-15)23(24)25/h2,4-5,7-8,12-13,17H,3,6,9-11H2,1H3
InChIKeyTVEOEUJEDTWWKL-UHFFFAOYSA-N
XLogP5.00
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 86953336
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
CID 120776131
2-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole
CID 86953341
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
CID 86953318
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181972
(2S)-1-(2-methylsulfonylethyl)-2-(5-methylthiophen-2-yl)pyrrolidine
CID 95628123
4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 5302902

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole?
The IUPAC name of 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole (CID 86953420) is 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole is Cc1ccc(C2CCCN2CCc2ncc(-c3cccc([N+](=O)[O-])c3)o2)s1.
What is the InChIKey of 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole?
The InChIKey is TVEOEUJEDTWWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-7-8-19(27-14)17-6-3-10-22(17)11-9-20-21-13-18(26-20)15-4-2-5-16(12-15)23(24)25/h2,4-5,7-8,12-13,17H,3,6,9-11H2,1H3.
What are the key properties of 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole?
2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole has a molecular weight of 383.47 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 86953420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).