N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide

C28H30FN3O2S — CID 76552212

IUPACN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)C1CC(F)CN1C(=O)CC1CCCC1
InChIInChI=1S/C28H30FN3O2S/c29-22-17-23(32(18-22)25(33)16-20-11-7-8-12-20)27(34)31-28-30-26(21-13-5-2-6-14-21)24(35-28)15-19-9-3-1-4-10-19/h1-6,9-10,13-14,20,22-23H,7-8,11-12,15-18H2,(H,30,31,34)
InChIKeyOVKARACKMZJBJU-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.86
Rot. Bonds7

About N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide

N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 76552212) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID76552212
Molecular FormulaC28H30FN3O2S
Molecular Weight491.63 g/mol
Exact Mass491.20
IUPAC NameN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)C1CC(F)CN1C(=O)CC1CCCC1
InChIInChI=1S/C28H30FN3O2S/c29-22-17-23(32(18-22)25(33)16-20-11-7-8-12-20)27(34)31-28-30-26(21-13-5-2-6-14-21)24(35-28)15-19-9-3-1-4-10-19/h1-6,9-10,13-14,20,22-23H,7-8,11-12,15-18H2,(H,30,31,34)
InChIKeyOVKARACKMZJBJU-UHFFFAOYSA-N
XLogP5.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide (CID 76552212) is N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)C1CC(F)CN1C(=O)CC1CCCC1.
What is the InChIKey of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is OVKARACKMZJBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c29-22-17-23(32(18-22)25(33)16-20-11-7-8-12-20)27(34)31-28-30-26(21-13-5-2-6-14-21)24(35-28)15-19-9-3-1-4-10-19/h1-6,9-10,13-14,20,22-23H,7-8,11-12,15-18H2,(H,30,31,34).
What are the key properties of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide?
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 76552212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).