4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile

C30H32N4O5S — CID 23731947

IUPAC4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
SMILESCOCC(=O)N1C(C(=O)N2CCNCC2)C(c2sccc2C)C(C(=O)c2ccc(C)o2)C1c1ccc(C#N)cc1
InChIInChI=1S/C30H32N4O5S/c1-18-10-15-40-29(18)25-24(28(36)22-9-4-19(2)39-22)26(21-7-5-20(16-31)6-8-21)34(23(35)17-38-3)27(25)30(37)33-13-11-32-12-14-33/h4-10,15,24-27,32H,11-14,17H2,1-3H3
InChIKeyFPLCQLGRKUARJA-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.44
Rot. Bonds7

About 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile

4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile (PubChem CID 23731947) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
PubChem CID23731947
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC Name4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
SMILESCOCC(=O)N1C(C(=O)N2CCNCC2)C(c2sccc2C)C(C(=O)c2ccc(C)o2)C1c1ccc(C#N)cc1
InChIInChI=1S/C30H32N4O5S/c1-18-10-15-40-29(18)25-24(28(36)22-9-4-19(2)39-22)26(21-7-5-20(16-31)6-8-21)34(23(35)17-38-3)27(25)30(37)33-13-11-32-12-14-33/h4-10,15,24-27,32H,11-14,17H2,1-3H3
InChIKeyFPLCQLGRKUARJA-UHFFFAOYSA-N
XLogP3.44
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile (CID 23731947) is 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile is COCC(=O)N1C(C(=O)N2CCNCC2)C(c2sccc2C)C(C(=O)c2ccc(C)o2)C1c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?
The InChIKey is FPLCQLGRKUARJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-18-10-15-40-29(18)25-24(28(36)22-9-4-19(2)39-22)26(21-7-5-20(16-31)6-8-21)34(23(35)17-38-3)27(25)30(37)33-13-11-32-12-14-33/h4-10,15,24-27,32H,11-14,17H2,1-3H3.
What are the key properties of 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?
4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile has a molecular weight of 560.68 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 23731947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).