1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one

C21H20N2O3S2 — CID 163824238

IUPAC1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one
SMILESO=C(CCc1ccc(C(=O)N2CCC(Oc3nccs3)C2)s1)c1ccccc1
InChIInChI=1S/C21H20N2O3S2/c24-18(15-4-2-1-3-5-15)8-6-17-7-9-19(28-17)20(25)23-12-10-16(14-23)26-21-22-11-13-27-21/h1-5,7,9,11,13,16H,6,8,10,12,14H2
InChIKeyNYAOXAGBDJJTRC-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.31
Rot. Bonds7

About 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one

1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one (PubChem CID 163824238) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one
PubChem CID163824238
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one
SMILESO=C(CCc1ccc(C(=O)N2CCC(Oc3nccs3)C2)s1)c1ccccc1
InChIInChI=1S/C21H20N2O3S2/c24-18(15-4-2-1-3-5-15)8-6-17-7-9-19(28-17)20(25)23-12-10-16(14-23)26-21-22-11-13-27-21/h1-5,7,9,11,13,16H,6,8,10,12,14H2
InChIKeyNYAOXAGBDJJTRC-UHFFFAOYSA-N
XLogP4.31
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one (CID 163824238) is 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one is O=C(CCc1ccc(C(=O)N2CCC(Oc3nccs3)C2)s1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one?
The InChIKey is NYAOXAGBDJJTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-18(15-4-2-1-3-5-15)8-6-17-7-9-19(28-17)20(25)23-12-10-16(14-23)26-21-22-11-13-27-21/h1-5,7,9,11,13,16H,6,8,10,12,14H2.
What are the key properties of 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one?
1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one has a molecular weight of 412.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 163824238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).